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

C29H27N3O4 — CID 14403558

IUPAC(6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1O
InChIInChI=1S/C29H27N3O4/c1-19-14-20(12-13-26(19)33)16-31-18-30-23-17-32(25(29(35)36)15-24(23)31)28(34)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,18,25,27,33H,15-17H2,1H3,(H,35,36)/t25-/m0/s1
InChIKeyVFRCHHJVKQUREE-VWLOTQADSA-N
MW481.55 g/mol
LogP4.12
Rot. Bonds6

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

(6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403558) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is (6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403558
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name(6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1O
InChIInChI=1S/C29H27N3O4/c1-19-14-20(12-13-26(19)33)16-31-18-30-23-17-32(25(29(35)36)15-24(23)31)28(34)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,18,25,27,33H,15-17H2,1H3,(H,35,36)/t25-/m0/s1
InChIKeyVFRCHHJVKQUREE-VWLOTQADSA-N
XLogP4.12
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403558) is (6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1O.
What is the InChIKey of (6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is VFRCHHJVKQUREE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-19-14-20(12-13-26(19)33)16-31-18-30-23-17-32(25(29(35)36)15-24(23)31)28(34)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,18,25,27,33H,15-17H2,1H3,(H,35,36)/t25-/m0/s1.
What are the key properties of (6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(2,2-diphenylacetyl)-1-[(4-hydroxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).