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Molecule
Irbesartan
CAS: 138402-11-6 · C25H28N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 138402-11-6
- Molecular Formula
- C25H28N6O
- Molecular Mass
- 428.54 g/mol
Identifiers
CAS Registry Number
138402-11-6
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChI Key
YOSHYTLCDANDAN-UHFFFAOYSA-N
InChI
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
Names and Synonyms
- Irbesartan Synonym
- 1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-3-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]- Synonym
- 1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-3-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]- Synonym
- 2-Butyl-3-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one Synonym
- SR 47436 Synonym
- 2-Butyl-3-[p-(o-1H-tetrazol-5-ylphenyl)benzyl]-1,3-diazaspiro[4.4]non-1-en-4-one Synonym
- Irbesartan Synonym
- BMS 186295 Synonym
- Avapro Synonym
- Aprovel Synonym
- Karvea Synonym
- 2-Butyl-3-[[2′-(tetrazol-5-yl)biphenyl-4-yl]-methyl]-1,3-diazaspiro[4.4]non-1-en-4-one Synonym
- Irbetan Synonym
- Irbest Synonym
- Kansartan Synonym
- X-Tension Synonym
- 3-Butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4-diazaspiro[4.4]non-3-en-1-one Synonym
- 2-Butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one Synonym
- 2-Butyl-3-[2′-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1,3-diaza-spiro[4.4]non-1-en-4-one Synonym
- Sabervel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.54 g/mol | CAS Common Chemistry |
| 428.5400000000001 g/mol | RDKit | |
| 429.548 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C(=NC12CCCC2)CCCC)CC=3C=CC(=CC3)C=4C=CC=CC4C5=NN=NN5 | CAS Common Chemistry |
| InChI | InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C | CAS Common Chemistry |
| Name | Irbesartan | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 87.13000000000001 Ų | RDKit |
| 87.13 Ų | RDKit | |
| 81.19 Ų | chempirical lib | |
| LogP | 4.777400000000004 | RDKit |
| 4.7774 | RDKit | |
| Molar Refractivity | 123.75870000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 428.23245951600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 428.54 g/mol. Edit any field — others recompute live.
