2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide

C31H25N5O2 — CID 58190969

IUPAC2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)CC1=NC=CC1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1
InChIInChI=1S/C31H25N5O2/c37-29(18-24-11-6-14-32-24)27(15-20-7-2-1-3-8-20)36-31(38)22-12-13-25-26(17-22)35-30(34-25)28-16-21-9-4-5-10-23(21)19-33-28/h1-10,12-14,16-17,19,27H,11,15,18H2,(H,34,35)(H,36,38)/t27-/m0/s1
InChIKeyXJXYHMUVTTUVGI-MHZLTWQESA-N
MW499.57 g/mol
LogP5.44
Rot. Bonds8

About 2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide

2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 58190969) has the molecular formula C31H25N5O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide
PubChem CID58190969
Molecular FormulaC31H25N5O2
Molecular Weight499.57 g/mol
Exact Mass499.20
IUPAC Name2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)CC1=NC=CC1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1
InChIInChI=1S/C31H25N5O2/c37-29(18-24-11-6-14-32-24)27(15-20-7-2-1-3-8-20)36-31(38)22-12-13-25-26(17-22)35-30(34-25)28-16-21-9-4-5-10-23(21)19-33-28/h1-10,12-14,16-17,19,27H,11,15,18H2,(H,34,35)(H,36,38)/t27-/m0/s1
InChIKeyXJXYHMUVTTUVGI-MHZLTWQESA-N
XLogP5.44
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide 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-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide
CID 58190867
N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
CID 58190781
N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
CID 58026571
N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide
CID 67891528
2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide
CID 11857688
N-[(2S)-1-oxo-3-phenyl-1-(2H-triazol-4-ylmethylamino)propan-2-yl]naphthalene-2-carboxamide
CID 134943953
2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide
CID 143293859
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide
CID 58724504
N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
CID 11857919
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59879984
N-[1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685990

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide (CID 58190969) is 2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)CC1=NC=CC1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1.
What is the InChIKey of 2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is XJXYHMUVTTUVGI-MHZLTWQESA-N. The full InChI is InChI=1S/C31H25N5O2/c37-29(18-24-11-6-14-32-24)27(15-20-7-2-1-3-8-20)36-31(38)22-12-13-25-26(17-22)35-30(34-25)28-16-21-9-4-5-10-23(21)19-33-28/h1-10,12-14,16-17,19,27H,11,15,18H2,(H,34,35)(H,36,38)/t27-/m0/s1.
What are the key properties of 2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide?
2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 58190969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).