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

C28H26N4O3 — CID 14403573

IUPAC(6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESNc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C28H26N4O3/c29-22-13-11-19(12-14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,18,25-26H,15-17,29H2,(H,34,35)/t25-/m0/s1
InChIKeyDKOFQNXPRMRHCU-VWLOTQADSA-N
MW466.54 g/mol
LogP3.68
Rot. Bonds6

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

(6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403573) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is (6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403573
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name(6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESNc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C28H26N4O3/c29-22-13-11-19(12-14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,18,25-26H,15-17,29H2,(H,34,35)/t25-/m0/s1
InChIKeyDKOFQNXPRMRHCU-VWLOTQADSA-N
XLogP3.68
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-((4-(dimethylamino)-3-methylphenyl)methyl)-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo(4,5-c)pyridine-6-carboxylic acid
CID 4701
(6S)-1-((4-(Dimethylamino)-3-methylphenyl)methyl)-5-(2,2-diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo(4,5-c)pyridine-6-carboxylic acid
CID 5311345
1-(4-Amino-3-methyl-benzyl)-5-diphenylacetyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 5311348
(R)-{(3S,4S)-3-[4-(3-Benzoimidazol-1-yl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 20672384
1-((4-Amino-3-methylphenyl)methyl)-5-(2,2-diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo(4,5-c)pyridine-6-carboxylic acid
CID 114899
PD 123319 ditrifluoroacetate
CID 6604951
(6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 14403488
(6S)-5-(2,2-diphenylacetyl)-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 14403560
(6S)-1-[(3,4-dimethylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 14403562
(6S)-5-(2,2-diphenylacetyl)-1-[(3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 14403564
(6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 14403571
(6S)-1-[(4-acetamido-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 14403593

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403573) is (6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is Nc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1.
What is the InChIKey of (6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is DKOFQNXPRMRHCU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26N4O3/c29-22-13-11-19(12-14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,18,25-26H,15-17,29H2,(H,34,35)/t25-/m0/s1.
What are the key properties of (6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 466.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).