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Molecule
(6S)-1-[[4-(Dimethylamino)-3-Methylphenyl]Methyl]-5-(2,2-Diphenylacetyl)-4,5,6,7-Tetrahydro-1H-Imidazo[4,5-C]Pyridine-6-Carboxylic Acid
CAS: 130663-39-7 · C31H32N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 130663-39-7
- Molecular Formula
- C31H32N4O3
- Molecular Mass
- 508.62 g/mol
Identifiers
CAS Registry Number
130663-39-7
SMILES
Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C
InChI Key
YSTVFDAKLDMYCR-NDEPHWFRSA-N
InChI
InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1
Names and Synonyms
- (6S)-1-[[4-(Dimethylamino)-3-Methylphenyl]Methyl]-5-(2,2-Diphenylacetyl)-4,5,6,7-Tetrahydro-1H-Imidazo[4,5-C]Pyridine-6-Carboxylic Acid Systematic Name
- 1H-Imidazo[4,5-c]pyridine-6-carboxylic acid, 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-4,5,6,7-tetrahydro-, (6S)- Synonym
- 1H-Imidazo[4,5-c]pyridine-6-carboxylic acid, 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-, (S)- Synonym
- 1H-Imidazo[4,5-c]pyridine-6-carboxylic acid, 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-, (6S)- Synonym
- (6S)-1-[[4-(Dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid Synonym
- PD 123319 Synonym
- (S)-(+)-PD 123319 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 508.62 g/mol | CAS Common Chemistry |
| 508.62200000000024 g/mol | RDKit | |
| 508.622 g/mol | RDKit | |
| 509.63 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N(C(=O)C(C=2C=CC=CC2)C=3C=CC=CC3)CC=4N=CN(C4C1)CC5=CC=C(C(=C5)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YSTVFDAKLDMYCR-NDEPHWFRSA-N | CAS Common Chemistry |
| Name | (6S)-1-[[4-(Dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 78.67 Ų | RDKit |
| 84.75 Ų | chempirical lib | |
| LogP | 4.475820000000004 | RDKit |
| 4.4758 | RDKit | |
| 4.51 | chempirical lib | |
| Molar Refractivity | 147.23979999999978 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2581 | RDKit |
| Exact Mass | 508.247440884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 508.62 g/mol. Edit any field — others recompute live.
