2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide

C31H24N6O2 — CID 11857688

About 2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide

2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11857688) has the molecular formula C31H24N6O2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 11857688
• Molecular Formula: C31H24N6O2
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.20
• IUPAC Name: 2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide
• SMILES: O=C(NCC(C(=O)Nc1ccccn1)c1ccccc1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1
• InChI: InChI=1S/C31H24N6O2/c38-30(34-19-24(20-8-2-1-3-9-20)31(39)37-28-12-6-7-15-32-28)22-13-14-25-26(17-22)36-29(35-25)27-16-21-10-4-5-11-23(21)18-33-27/h1-18,24H,19H2,(H,34,38)(H,35,36)(H,32,37,39)
• InChIKey: GVDKWZCGDPLHKY-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide (CID 11857688) is 2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide is O=C(NCC(C(=O)Nc1ccccn1)c1ccccc1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1.

What is the InChIKey of 2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is GVDKWZCGDPLHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O2/c38-30(34-19-24(20-8-2-1-3-9-20)31(39)37-28-12-6-7-15-32-28)22-13-14-25-26(17-22)36-29(35-25)27-16-21-10-4-5-11-23(21)18-33-27/h1-18,24H,19H2,(H,34,38)(H,35,36)(H,32,37,39).

What are the key properties of 2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide?

2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11857688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).