N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide

C32H30N6O3 — CID 171849384

IUPACN-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@@H](n2c(-c3ccc4cnccc4c3)nc3ccc(C(=O)NCc4cccc(C(N)=O)c4)cc32)C1
InChIInChI=1S/C32H30N6O3/c1-34-31(40)23-7-9-26(15-23)38-28-16-24(32(41)36-17-19-3-2-4-21(13-19)29(33)39)8-10-27(28)37-30(38)22-5-6-25-18-35-12-11-20(25)14-22/h2-6,8,10-14,16,18,23,26H,7,9,15,17H2,1H3,(H2,33,39)(H,34,40)(H,36,41)/t23-,26-/m1/s1
InChIKeyUOCCUBNXBUXTNS-ZEQKJWHPSA-N
MW546.63 g/mol
LogP4.37
Rot. Bonds7

About N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide

N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide (PubChem CID 171849384) has the molecular formula C32H30N6O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide
PubChem CID171849384
Molecular FormulaC32H30N6O3
Molecular Weight546.63 g/mol
Exact Mass546.24
IUPAC NameN-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@@H](n2c(-c3ccc4cnccc4c3)nc3ccc(C(=O)NCc4cccc(C(N)=O)c4)cc32)C1
InChIInChI=1S/C32H30N6O3/c1-34-31(40)23-7-9-26(15-23)38-28-16-24(32(41)36-17-19-3-2-4-21(13-19)29(33)39)8-10-27(28)37-30(38)22-5-6-25-18-35-12-11-20(25)14-22/h2-6,8,10-14,16,18,23,26H,7,9,15,17H2,1H3,(H2,33,39)(H,34,40)(H,36,41)/t23-,26-/m1/s1
InChIKeyUOCCUBNXBUXTNS-ZEQKJWHPSA-N
XLogP4.37
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide (CID 171849384) is N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide is CNC(=O)[C@@H]1CC[C@@H](n2c(-c3ccc4cnccc4c3)nc3ccc(C(=O)NCc4cccc(C(N)=O)c4)cc32)C1.
What is the InChIKey of N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide?
The InChIKey is UOCCUBNXBUXTNS-ZEQKJWHPSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-34-31(40)23-7-9-26(15-23)38-28-16-24(32(41)36-17-19-3-2-4-21(13-19)29(33)39)8-10-27(28)37-30(38)22-5-6-25-18-35-12-11-20(25)14-22/h2-6,8,10-14,16,18,23,26H,7,9,15,17H2,1H3,(H2,33,39)(H,34,40)(H,36,41)/t23-,26-/m1/s1.
What are the key properties of N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide?
N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamoylphenyl)methyl]-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 171849384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).