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

C28H25N7O5 — CID 156762957

IUPAC2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CN1CC[C@H](n2c(=O)n(-c3ccc(-c4ccc(C(=O)O)cc4)nc3)c3ccncc32)C1
InChIInChI=1S/C28H25N7O5/c1-32-24(27(38)39)14-31-25(32)16-33-11-9-20(15-33)35-23-13-29-10-8-22(23)34(28(35)40)19-6-7-21(30-12-19)17-2-4-18(5-3-17)26(36)37/h2-8,10,12-14,20H,9,11,15-16H2,1H3,(H,36,37)(H,38,39)/t20-/m0/s1
InChIKeyHELCSLRDHKOKIE-FQEVSTJZSA-N
MW539.55 g/mol
LogP2.83
Rot. Bonds7

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

2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid (PubChem CID 156762957) has the molecular formula C28H25N7O5 and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid
PubChem CID156762957
Molecular FormulaC28H25N7O5
Molecular Weight539.55 g/mol
Exact Mass539.19
IUPAC Name2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CN1CC[C@H](n2c(=O)n(-c3ccc(-c4ccc(C(=O)O)cc4)nc3)c3ccncc32)C1
InChIInChI=1S/C28H25N7O5/c1-32-24(27(38)39)14-31-25(32)16-33-11-9-20(15-33)35-23-13-29-10-8-22(23)34(28(35)40)19-6-7-21(30-12-19)17-2-4-18(5-3-17)26(36)37/h2-8,10,12-14,20H,9,11,15-16H2,1H3,(H,36,37)(H,38,39)/t20-/m0/s1
InChIKeyHELCSLRDHKOKIE-FQEVSTJZSA-N
XLogP2.83
TPSA148.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]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-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid (CID 156762957) is 2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1CN1CC[C@H](n2c(=O)n(-c3ccc(-c4ccc(C(=O)O)cc4)nc3)c3ccncc32)C1.
What is the InChIKey of 2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid?
The InChIKey is HELCSLRDHKOKIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H25N7O5/c1-32-24(27(38)39)14-31-25(32)16-33-11-9-20(15-33)35-23-13-29-10-8-22(23)34(28(35)40)19-6-7-21(30-12-19)17-2-4-18(5-3-17)26(36)37/h2-8,10,12-14,20H,9,11,15-16H2,1H3,(H,36,37)(H,38,39)/t20-/m0/s1.
What are the key properties of 2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid?
2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 539.55 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[1-[6-(4-carboxyphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 156762957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).