methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate

C32H29N5O6 — CID 146451077

IUPACmethyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(Cc5cc(C(=O)OC)ccn5)C4)c4ncccc43)cc2O)cc1
InChIInChI=1S/C32H29N5O6/c1-42-30(39)21-7-5-20(6-8-21)26-10-9-24(17-28(26)38)36-27-4-3-13-34-29(27)37(32(36)41)25-12-15-35(19-25)18-23-16-22(11-14-33-23)31(40)43-2/h3-11,13-14,16-17,25,38H,12,15,18-19H2,1-2H3/t25-/m0/s1
InChIKeyMTIUWHHXPKTAIO-VWLOTQADSA-N
MW579.61 g/mol
LogP3.97
Rot. Bonds7

About methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate

methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate (PubChem CID 146451077) has the molecular formula C32H29N5O6 and a molecular weight of 579.61 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate
PubChem CID146451077
Molecular FormulaC32H29N5O6
Molecular Weight579.61 g/mol
Exact Mass579.21
IUPAC Namemethyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(Cc5cc(C(=O)OC)ccn5)C4)c4ncccc43)cc2O)cc1
InChIInChI=1S/C32H29N5O6/c1-42-30(39)21-7-5-20(6-8-21)26-10-9-24(17-28(26)38)36-27-4-3-13-34-29(27)37(32(36)41)25-12-15-35(19-25)18-23-16-22(11-14-33-23)31(40)43-2/h3-11,13-14,16-17,25,38H,12,15,18-19H2,1-2H3/t25-/m0/s1
InChIKeyMTIUWHHXPKTAIO-VWLOTQADSA-N
XLogP3.97
TPSA128.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl 2-[[(3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylate
CID 156762959
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
methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride
CID 156688743
methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
CID 15123252
tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 156762938
1-(4-phenoxyphenyl)-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-b]pyridin-2-one
CID 129032034
3-methyl-2-[[(3S)-3-[5-(oxan-4-ylcarbamoyl)-2-oxo-1-(4-phenylphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]imidazole-4-carboxylic acid
CID 150963547
methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate
CID 122137060
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
3-[(3R)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]-1-methylimidazo[4,5-b]pyridin-2-one
CID 91909913
methyl (3R)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 142605385

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate (CID 146451077) is methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate is COC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@H]4CCN(Cc5cc(C(=O)OC)ccn5)C4)c4ncccc43)cc2O)cc1.
What is the InChIKey of methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate?
The InChIKey is MTIUWHHXPKTAIO-VWLOTQADSA-N. The full InChI is InChI=1S/C32H29N5O6/c1-42-30(39)21-7-5-20(6-8-21)26-10-9-24(17-28(26)38)36-27-4-3-13-34-29(27)37(32(36)41)25-12-15-35(19-25)18-23-16-22(11-14-33-23)31(40)43-2/h3-11,13-14,16-17,25,38H,12,15,18-19H2,1-2H3/t25-/m0/s1.
What are the key properties of methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate?
methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate has a molecular weight of 579.61 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-3-[1-[3-hydroxy-4-(4-methoxycarbonylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 146451077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).