(6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

C30H30N4O3 — CID 14403579

IUPAC(6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCN(C)c1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C30H30N4O3/c1-32(2)24-15-13-21(14-16-24)18-33-20-31-25-19-34(27(30(36)37)17-26(25)33)29(35)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,20,27-28H,17-19H2,1-2H3,(H,36,37)/t27-/m0/s1
InChIKeyGIJPHUMUUVWRRP-MHZLTWQESA-N
MW494.60 g/mol
LogP4.17
Rot. Bonds7

About (6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

(6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403579) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is (6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403579
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name(6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCN(C)c1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C30H30N4O3/c1-32(2)24-15-13-21(14-16-24)18-33-20-31-25-19-34(27(30(36)37)17-26(25)33)29(35)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,20,27-28H,17-19H2,1-2H3,(H,36,37)/t27-/m0/s1
InChIKeyGIJPHUMUUVWRRP-MHZLTWQESA-N
XLogP4.17
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403579) is (6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is CN(C)c1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1.
What is the InChIKey of (6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is GIJPHUMUUVWRRP-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30N4O3/c1-32(2)24-15-13-21(14-16-24)18-33-20-31-25-19-34(27(30(36)37)17-26(25)33)29(35)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,20,27-28H,17-19H2,1-2H3,(H,36,37)/t27-/m0/s1.
What are the key properties of (6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 494.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).