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

C31H24N6O2 — CID 11857688

IUPAC2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC(C(=O)Nc1ccccn1)c1ccccc1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1
InChIInChI=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)
InChIKeyGVDKWZCGDPLHKY-UHFFFAOYSA-N
MW512.57 g/mol
LogP5.33
Rot. Bonds7

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 Name2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide
PubChem CID11857688
Molecular FormulaC31H24N6O2
Molecular Weight512.57 g/mol
Exact Mass512.20
IUPAC Name2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC(C(=O)Nc1ccccn1)c1ccccc1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1
InChIInChI=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)
InChIKeyGVDKWZCGDPLHKY-UHFFFAOYSA-N
XLogP5.33
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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).