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

C24H25N3O4 — CID 14403537

IUPAC(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)Cc2ccccc2)C3)cc1C
InChIInChI=1S/C24H25N3O4/c1-16-10-18(8-9-22(16)31-2)13-26-15-25-19-14-27(21(24(29)30)12-20(19)26)23(28)11-17-6-4-3-5-7-17/h3-10,15,21H,11-14H2,1-2H3,(H,29,30)/t21-/m0/s1
InChIKeyIJPIGRBQCYRUCV-NRFANRHFSA-N
MW419.48 g/mol
LogP2.83
Rot. Bonds6

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

(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403537) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403537
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)Cc2ccccc2)C3)cc1C
InChIInChI=1S/C24H25N3O4/c1-16-10-18(8-9-22(16)31-2)13-26-15-25-19-14-27(21(24(29)30)12-20(19)26)23(28)11-17-6-4-3-5-7-17/h3-10,15,21H,11-14H2,1-2H3,(H,29,30)/t21-/m0/s1
InChIKeyIJPIGRBQCYRUCV-NRFANRHFSA-N
XLogP2.83
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.83
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-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403537) is (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(2-phenylacetyl)-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-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)Cc2ccccc2)C3)cc1C.
What is the InChIKey of (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is IJPIGRBQCYRUCV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-10-18(8-9-22(16)31-2)13-26-15-25-19-14-27(21(24(29)30)12-20(19)26)23(28)11-17-6-4-3-5-7-17/h3-10,15,21H,11-14H2,1-2H3,(H,29,30)/t21-/m0/s1.
What are the key properties of (6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 2.83, 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-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).