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

C32H34N4O3 — CID 14403628

IUPAC1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCc1cccc(C(C(=O)N2Cc3ncn(Cc4ccc(N(C)C)c(C)c4)c3CC2C(=O)O)c2ccccc2)c1
InChIInChI=1S/C32H34N4O3/c1-21-9-8-12-25(15-21)30(24-10-6-5-7-11-24)31(37)36-19-26-28(17-29(36)32(38)39)35(20-33-26)18-23-13-14-27(34(3)4)22(2)16-23/h5-16,20,29-30H,17-19H2,1-4H3,(H,38,39)
InChIKeyRTWOYPWSJCLPGZ-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.78
Rot. Bonds7

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

1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403628) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403628
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCc1cccc(C(C(=O)N2Cc3ncn(Cc4ccc(N(C)C)c(C)c4)c3CC2C(=O)O)c2ccccc2)c1
InChIInChI=1S/C32H34N4O3/c1-21-9-8-12-25(15-21)30(24-10-6-5-7-11-24)31(37)36-19-26-28(17-29(36)32(38)39)35(20-33-26)18-23-13-14-27(34(3)4)22(2)16-23/h5-16,20,29-30H,17-19H2,1-4H3,(H,38,39)
InChIKeyRTWOYPWSJCLPGZ-UHFFFAOYSA-N
XLogP4.78
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403628) is 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is Cc1cccc(C(C(=O)N2Cc3ncn(Cc4ccc(N(C)C)c(C)c4)c3CC2C(=O)O)c2ccccc2)c1.
What is the InChIKey of 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is RTWOYPWSJCLPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-21-9-8-12-25(15-21)30(24-10-6-5-7-11-24)31(37)36-19-26-28(17-29(36)32(38)39)35(20-33-26)18-23-13-14-27(34(3)4)22(2)16-23/h5-16,20,29-30H,17-19H2,1-4H3,(H,38,39).
What are the key properties of 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 522.65 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-[2-(3-methylphenyl)-2-phenylacetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).