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

C29H33N3O4 — CID 14403607

IUPAC(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C2(c4ccccc4)CCCCC2)C3)cc1C
InChIInChI=1S/C29H33N3O4/c1-20-15-21(11-12-26(20)36-2)17-31-19-30-23-18-32(25(27(33)34)16-24(23)31)28(35)29(13-7-4-8-14-29)22-9-5-3-6-10-22/h3,5-6,9-12,15,19,25H,4,7-8,13-14,16-18H2,1-2H3,(H,33,34)/t25-/m0/s1
InChIKeyPOSHVRGFMXEEGO-VWLOTQADSA-N
MW487.60 g/mol
LogP4.49
Rot. Bonds6

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

(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403607) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403607
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C2(c4ccccc4)CCCCC2)C3)cc1C
InChIInChI=1S/C29H33N3O4/c1-20-15-21(11-12-26(20)36-2)17-31-19-30-23-18-32(25(27(33)34)16-24(23)31)28(35)29(13-7-4-8-14-29)22-9-5-3-6-10-22/h3,5-6,9-12,15,19,25H,4,7-8,13-14,16-18H2,1-2H3,(H,33,34)/t25-/m0/s1
InChIKeyPOSHVRGFMXEEGO-VWLOTQADSA-N
XLogP4.49
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403607) is (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C2(c4ccccc4)CCCCC2)C3)cc1C.
What is the InChIKey of (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is POSHVRGFMXEEGO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-20-15-21(11-12-26(20)36-2)17-31-19-30-23-18-32(25(27(33)34)16-24(23)31)28(35)29(13-7-4-8-14-29)22-9-5-3-6-10-22/h3,5-6,9-12,15,19,25H,4,7-8,13-14,16-18H2,1-2H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 487.60 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).