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Molecule
Merimepodib
CAS: 198821-22-6 · C23H24N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 198821-22-6
- Molecular Formula
- C23H24N4O6
- Molecular Mass
- 452.47 g/mol
Identifiers
CAS Registry Number
198821-22-6
SMILES
COc1cc(NC(O)=Nc2cccc(CN=C(O)O[C@H]3CCOC3)c2)ccc1-c1cnco1
InChI Key
JBPUGFODGPKTDW-SFHVURJKSA-N
InChI
InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1
Names and Synonyms
- Merimepodib Common Name
- Carbamic acid, N-[[3-[[[[3-methoxy-4-(5-oxazolyl)phenyl]amino]carbonyl]amino]phenyl]methyl]-, (3S)-tetrahydro-3-furanyl ester Synonym
- Carbamic acid, [[3-[[[[3-methoxy-4-(5-oxazolyl)phenyl]amino]carbonyl]amino]phenyl]methyl]-, tetrahydro-3-furanyl ester, (S)- Synonym
- Carbamic acid, [[3-[[[[3-methoxy-4-(5-oxazolyl)phenyl]amino]carbonyl]amino]phenyl]methyl]-, (3S)-tetrahydro-3-furanyl ester Synonym
- VX 497 Synonym
- VI 21497 Synonym
- Merimepodib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 452.47 g/mol | CAS Common Chemistry |
| 452.46700000000027 g/mol | RDKit | |
| 452.467 g/mol | RDKit | |
| 483.39 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1COCC1)NCC=2C=CC=C(C2)NC(=O)NC=3C=CC(C=4OC=NC4)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBPUGFODGPKTDW-SFHVURJKSA-N | CAS Common Chemistry |
| Name | Merimepodib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 130.93 Ų | RDKit |
| LogP | 4.227300000000003 | RDKit |
| 4.2273 | RDKit | |
| Molar Refractivity | 122.3563 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 452.169584488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 452.47 g/mol. Edit any field — others recompute live.
