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

C28H24N4O5 — CID 14403571

IUPAC(6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ncn2Cc2ccc([N+](=O)[O-])cc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N4O5/c33-27(26(20-7-3-1-4-8-20)21-9-5-2-6-10-21)31-17-23-24(15-25(31)28(34)35)30(18-29-23)16-19-11-13-22(14-12-19)32(36)37/h1-14,18,25-26H,15-17H2,(H,34,35)/t25-/m0/s1
InChIKeyQQNQXUSAHIZDLX-VWLOTQADSA-N
MW496.52 g/mol
LogP4.01
Rot. Bonds7

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

(6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403571) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is (6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403571
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name(6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ncn2Cc2ccc([N+](=O)[O-])cc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N4O5/c33-27(26(20-7-3-1-4-8-20)21-9-5-2-6-10-21)31-17-23-24(15-25(31)28(34)35)30(18-29-23)16-19-11-13-22(14-12-19)32(36)37/h1-14,18,25-26H,15-17H2,(H,34,35)/t25-/m0/s1
InChIKeyQQNQXUSAHIZDLX-VWLOTQADSA-N
XLogP4.01
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
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
4-(3-Nitrophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 3094230
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)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 14403573
(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)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403571) is (6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)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-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)[C@@H]1Cc2c(ncn2Cc2ccc([N+](=O)[O-])cc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is QQNQXUSAHIZDLX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24N4O5/c33-27(26(20-7-3-1-4-8-20)21-9-5-2-6-10-21)31-17-23-24(15-25(31)28(34)35)30(18-29-23)16-19-11-13-22(14-12-19)32(36)37/h1-14,18,25-26H,15-17H2,(H,34,35)/t25-/m0/s1.
What are the key properties of (6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 496.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(2,2-diphenylacetyl)-1-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).