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

C34H35N7O5 — CID 150963547

IUPAC3-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
SMILESCn1c(C(=O)O)cnc1CN1CC[C@H](n2c(=O)n(-c3ccc(-c4ccccc4)cc3)c3ccc(C(=O)NC4CCOCC4)nc32)C1
InChIInChI=1S/C34H35N7O5/c1-38-29(33(43)44)19-35-30(38)21-39-16-13-26(20-39)41-31-28(12-11-27(37-31)32(42)36-24-14-17-46-18-15-24)40(34(41)45)25-9-7-23(8-10-25)22-5-3-2-4-6-22/h2-12,19,24,26H,13-18,20-21H2,1H3,(H,36,42)(H,43,44)/t26-/m0/s1
InChIKeyLMPGFXVERTUOPG-SANMLTNESA-N
MW621.70 g/mol
LogP3.64
Rot. Bonds8

About 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

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 (PubChem CID 150963547) has the molecular formula C34H35N7O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID150963547
Molecular FormulaC34H35N7O5
Molecular Weight621.70 g/mol
Exact Mass621.27
IUPAC Name3-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
SMILESCn1c(C(=O)O)cnc1CN1CC[C@H](n2c(=O)n(-c3ccc(-c4ccccc4)cc3)c3ccc(C(=O)NC4CCOCC4)nc32)C1
InChIInChI=1S/C34H35N7O5/c1-38-29(33(43)44)19-35-30(38)21-39-16-13-26(20-39)41-31-28(12-11-27(37-31)32(42)36-24-14-17-46-18-15-24)40(34(41)45)25-9-7-23(8-10-25)22-5-3-2-4-6-22/h2-12,19,24,26H,13-18,20-21H2,1H3,(H,36,42)(H,43,44)/t26-/m0/s1
InChIKeyLMPGFXVERTUOPG-SANMLTNESA-N
XLogP3.64
TPSA136.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.70
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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
N-(1-benzylpiperidin-4-yl)-6-methylpyridine-2-carboxamide
CID 31926879
N-(4-methylcyclohexyl)-2-(2-morpholin-4-ylethyl)-1-oxo-6-phenylpyrrolo[1,2-a]pyrazine-3-carboxamide
CID 71172246
6-[(1-methylbenzimidazol-2-yl)methylamino]-N-(oxan-4-yl)pyridazine-3-carboxamide
CID 133383519
N-cyclopropyl-5-morpholin-4-ylpyridine-2-carboxamide
CID 109179845
N-[(3R,4R)-3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 70773403
N-(1-benzylpiperidin-4-yl)-6-phenylpyridine-2-carboxamide
CID 117082142
N-cyclopropyl-6-(2-morpholin-4-ylethylamino)pyridine-2-carboxamide
CID 117081828
N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 99640785
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 95145261
N-(oxan-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 71939366
2-N-(1-benzylpiperidin-4-yl)-5-N-(3-phenylphenyl)pyridine-2,5-dicarboxamide
CID 66710236

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(C(=O)O)cnc1CN1CC[C@H](n2c(=O)n(-c3ccc(-c4ccccc4)cc3)c3ccc(C(=O)NC4CCOCC4)nc32)C1.
What is the InChIKey of 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?
The InChIKey is LMPGFXVERTUOPG-SANMLTNESA-N. The full InChI is InChI=1S/C34H35N7O5/c1-38-29(33(43)44)19-35-30(38)21-39-16-13-26(20-39)41-31-28(12-11-27(37-31)32(42)36-24-14-17-46-18-15-24)40(34(41)45)25-9-7-23(8-10-25)22-5-3-2-4-6-22/h2-12,19,24,26H,13-18,20-21H2,1H3,(H,36,42)(H,43,44)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 621.70 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150963547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).