2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid

C30H28N6O6 — CID 146451041

IUPAC2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCOc1cnc2c(c1)n(-c1ccc(-c3ccc(C(=O)O)cc3)cc1)c(=O)n2[C@H]1CCN(Cc2ncc(C(=O)O)n2C)C1
InChIInChI=1S/C30H28N6O6/c1-33-25(29(39)40)15-31-26(33)17-34-12-11-22(16-34)36-27-24(13-23(42-2)14-32-27)35(30(36)41)21-9-7-19(8-10-21)18-3-5-20(6-4-18)28(37)38/h3-10,13-15,22H,11-12,16-17H2,1-2H3,(H,37,38)(H,39,40)/t22-/m0/s1
InChIKeyIYBJCUZFVAQJMI-QFIPXVFZSA-N
MW568.59 g/mol
LogP3.44
Rot. Bonds8

About 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid

2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid (PubChem CID 146451041) has the molecular formula C30H28N6O6 and a molecular weight of 568.59 g/mol. Its IUPAC name is 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid
PubChem CID146451041
Molecular FormulaC30H28N6O6
Molecular Weight568.59 g/mol
Exact Mass568.21
IUPAC Name2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCOc1cnc2c(c1)n(-c1ccc(-c3ccc(C(=O)O)cc3)cc1)c(=O)n2[C@H]1CCN(Cc2ncc(C(=O)O)n2C)C1
InChIInChI=1S/C30H28N6O6/c1-33-25(29(39)40)15-31-26(33)17-34-12-11-22(16-34)36-27-24(13-23(42-2)14-32-27)35(30(36)41)21-9-7-19(8-10-21)18-3-5-20(6-4-18)28(37)38/h3-10,13-15,22H,11-12,16-17H2,1-2H3,(H,37,38)(H,39,40)/t22-/m0/s1
InChIKeyIYBJCUZFVAQJMI-QFIPXVFZSA-N
XLogP3.44
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid (CID 146451041) is 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid is COc1cnc2c(c1)n(-c1ccc(-c3ccc(C(=O)O)cc3)cc1)c(=O)n2[C@H]1CCN(Cc2ncc(C(=O)O)n2C)C1.
What is the InChIKey of 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid?
The InChIKey is IYBJCUZFVAQJMI-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H28N6O6/c1-33-25(29(39)40)15-31-26(33)17-34-12-11-22(16-34)36-27-24(13-23(42-2)14-32-27)35(30(36)41)21-9-7-19(8-10-21)18-3-5-20(6-4-18)28(37)38/h3-10,13-15,22H,11-12,16-17H2,1-2H3,(H,37,38)(H,39,40)/t22-/m0/s1.
What are the key properties of 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid?
2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 568.59 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-6-methoxy-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 146451041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).