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

C28H31N3O4 — CID 14403609

IUPAC(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclopentanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C2(c4ccccc4)CCCC2)C3)cc1C
InChIInChI=1S/C28H31N3O4/c1-19-14-20(10-11-25(19)35-2)16-30-18-29-22-17-31(24(26(32)33)15-23(22)30)27(34)28(12-6-7-13-28)21-8-4-3-5-9-21/h3-5,8-11,14,18,24H,6-7,12-13,15-17H2,1-2H3,(H,32,33)/t24-/m0/s1
InChIKeyYETUCCQOOPHFSZ-DEOSSOPVSA-N
MW473.57 g/mol
LogP4.10
Rot. Bonds6

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

(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclopentanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403609) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclopentanecarbonyl)-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-phenylcyclopentanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403609
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclopentanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C2(c4ccccc4)CCCC2)C3)cc1C
InChIInChI=1S/C28H31N3O4/c1-19-14-20(10-11-25(19)35-2)16-30-18-29-22-17-31(24(26(32)33)15-23(22)30)27(34)28(12-6-7-13-28)21-8-4-3-5-9-21/h3-5,8-11,14,18,24H,6-7,12-13,15-17H2,1-2H3,(H,32,33)/t24-/m0/s1
InChIKeyYETUCCQOOPHFSZ-DEOSSOPVSA-N
XLogP4.10
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.10
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-phenylcyclopentanecarbonyl)-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-phenylcyclopentanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403609) is (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclopentanecarbonyl)-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-phenylcyclopentanecarbonyl)-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-phenylcyclopentanecarbonyl)-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)CCCC2)C3)cc1C.
What is the InChIKey of (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclopentanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is YETUCCQOOPHFSZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19-14-20(10-11-25(19)35-2)16-30-18-29-22-17-31(24(26(32)33)15-23(22)30)27(34)28(12-6-7-13-28)21-8-4-3-5-9-21/h3-5,8-11,14,18,24H,6-7,12-13,15-17H2,1-2H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclopentanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(1-phenylcyclopentanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 4.10, 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-phenylcyclopentanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).