2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid

C31H27N5O4 — CID 158462438

IUPAC2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid
SMILESC=C(O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(Cc5cc(C(=O)O)ccn5)C4)c4ncccc43)cc2)cc1
InChIInChI=1S/C31H27N5O4/c1-20(37)21-4-6-22(7-5-21)23-8-10-26(11-9-23)35-28-3-2-14-33-29(28)36(31(35)40)27-13-16-34(19-27)18-25-17-24(30(38)39)12-15-32-25/h2-12,14-15,17,27,37H,1,13,16,18-19H2,(H,38,39)/t27-/m0/s1
InChIKeyHLWKOVLYOIEKQW-MHZLTWQESA-N
MW533.59 g/mol
LogP4.92
Rot. Bonds7

About 2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid

2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 158462438) has the molecular formula C31H27N5O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid
PubChem CID158462438
Molecular FormulaC31H27N5O4
Molecular Weight533.59 g/mol
Exact Mass533.21
IUPAC Name2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid
SMILESC=C(O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(Cc5cc(C(=O)O)ccn5)C4)c4ncccc43)cc2)cc1
InChIInChI=1S/C31H27N5O4/c1-20(37)21-4-6-22(7-5-21)23-8-10-26(11-9-23)35-28-3-2-14-33-29(28)36(31(35)40)27-13-16-34(19-27)18-25-17-24(30(38)39)12-15-32-25/h2-12,14-15,17,27,37H,1,13,16,18-19H2,(H,38,39)/t27-/m0/s1
InChIKeyHLWKOVLYOIEKQW-MHZLTWQESA-N
XLogP4.92
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid (CID 158462438) is 2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid is C=C(O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(Cc5cc(C(=O)O)ccn5)C4)c4ncccc43)cc2)cc1.
What is the InChIKey of 2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is HLWKOVLYOIEKQW-MHZLTWQESA-N. The full InChI is InChI=1S/C31H27N5O4/c1-20(37)21-4-6-22(7-5-21)23-8-10-26(11-9-23)35-28-3-2-14-33-29(28)36(31(35)40)27-13-16-34(19-27)18-25-17-24(30(38)39)12-15-32-25/h2-12,14-15,17,27,37H,1,13,16,18-19H2,(H,38,39)/t27-/m0/s1.
What are the key properties of 2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid?
2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 533.59 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[1-[4-[4-(1-hydroxyethenyl)phenyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158462438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).