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

C31H24ClN5O2 — CID 58190781

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

N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide (PubChem CID 58190781) has the molecular formula C31H24ClN5O2 and a molecular weight of 534.02 g/mol. Its IUPAC name is N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
• PubChem CID: 58190781
• Molecular Formula: C31H24ClN5O2
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.16
• IUPAC Name: N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccccc1Cl)C(=O)CC1=NC=CC1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1
• InChI: InChI=1S/C31H24ClN5O2/c32-24-10-4-3-7-20(24)15-27(29(38)17-23-9-5-13-33-23)37-31(39)21-11-12-25-26(16-21)36-30(35-25)28-14-19-6-1-2-8-22(19)18-34-28/h1-8,10-14,16,18,27H,9,15,17H2,(H,35,36)(H,37,39)/t27-/m0/s1
• InChIKey: NURNJNOKTSYRSQ-MHZLTWQESA-N
• XLogP: 6.09
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide?

The IUPAC name of 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) is N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide is O=C(N[C@@H](Cc1ccccc1Cl)C(=O)CC1=NC=CC1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1.

What is the InChIKey of N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide?

The InChIKey is NURNJNOKTSYRSQ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H24ClN5O2/c32-24-10-4-3-7-20(24)15-27(29(38)17-23-9-5-13-33-23)37-31(39)21-11-12-25-26(16-21)36-30(35-25)28-14-19-6-1-2-8-22(19)18-34-28/h1-8,10-14,16,18,27H,9,15,17H2,(H,35,36)(H,37,39)/t27-/m0/s1.

What are the key properties of N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide?

N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 534.02 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 58190781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).