(6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

C30H35N3O4 — CID 14403556

IUPAC(6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)C2CCCCC2)C3)cc1C
InChIInChI=1S/C30H35N3O4/c1-20-15-21(13-14-27(20)37-2)17-32-19-31-24-18-33(26(30(35)36)16-25(24)32)29(34)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-15,19,23,26,28H,4,7-8,11-12,16-18H2,1-2H3,(H,35,36)/t26-,28?/m0/s1
InChIKeyRHKDZNQZAUQXLB-QODXOHEASA-N
MW501.63 g/mol
LogP4.95
Rot. Bonds7

About (6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

(6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403556) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is (6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403556
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name(6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)C2CCCCC2)C3)cc1C
InChIInChI=1S/C30H35N3O4/c1-20-15-21(13-14-27(20)37-2)17-32-19-31-24-18-33(26(30(35)36)16-25(24)32)29(34)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-15,19,23,26,28H,4,7-8,11-12,16-18H2,1-2H3,(H,35,36)/t26-,28?/m0/s1
InChIKeyRHKDZNQZAUQXLB-QODXOHEASA-N
XLogP4.95
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403556) is (6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)C2CCCCC2)C3)cc1C.
What is the InChIKey of (6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is RHKDZNQZAUQXLB-QODXOHEASA-N. The full InChI is InChI=1S/C30H35N3O4/c1-20-15-21(13-14-27(20)37-2)17-32-19-31-24-18-33(26(30(35)36)16-25(24)32)29(34)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-15,19,23,26,28H,4,7-8,11-12,16-18H2,1-2H3,(H,35,36)/t26-,28?/m0/s1.
What are the key properties of (6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 501.63 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(2-cyclohexyl-2-phenylacetyl)-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).