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

C31H29N5O2 — CID 171849424

IUPACN-benzyl-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)NCc4ccccc4)cc32)C1
InChIInChI=1S/C31H29N5O2/c1-32-30(37)23-9-11-26(16-23)36-28-17-24(31(38)34-18-20-5-3-2-4-6-20)10-12-27(28)35-29(36)22-7-8-25-19-33-14-13-21(25)15-22/h2-8,10,12-15,17,19,23,26H,9,11,16,18H2,1H3,(H,32,37)(H,34,38)/t23-,26-/m1/s1
InChIKeySGAYXUYUFIVYBY-ZEQKJWHPSA-N
MW503.61 g/mol
LogP5.27
Rot. Bonds6

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

N-benzyl-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide (PubChem CID 171849424) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-benzyl-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide
PubChem CID171849424
Molecular FormulaC31H29N5O2
Molecular Weight503.61 g/mol
Exact Mass503.23
IUPAC NameN-benzyl-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)NCc4ccccc4)cc32)C1
InChIInChI=1S/C31H29N5O2/c1-32-30(37)23-9-11-26(16-23)36-28-17-24(31(38)34-18-20-5-3-2-4-6-20)10-12-27(28)35-29(36)22-7-8-25-19-33-14-13-21(25)15-22/h2-8,10,12-15,17,19,23,26H,9,11,16,18H2,1H3,(H,32,37)(H,34,38)/t23-,26-/m1/s1
InChIKeySGAYXUYUFIVYBY-ZEQKJWHPSA-N
XLogP5.27
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide?
The IUPAC name of N-benzyl-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide (CID 171849424) is N-benzyl-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-benzyl-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)NCc4ccccc4)cc32)C1.
What is the InChIKey of N-benzyl-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide?
The InChIKey is SGAYXUYUFIVYBY-ZEQKJWHPSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-32-30(37)23-9-11-26(16-23)36-28-17-24(31(38)34-18-20-5-3-2-4-6-20)10-12-27(28)35-29(36)22-7-8-25-19-33-14-13-21(25)15-22/h2-8,10,12-15,17,19,23,26H,9,11,16,18H2,1H3,(H,32,37)(H,34,38)/t23-,26-/m1/s1.
What are the key properties of N-benzyl-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide?
N-benzyl-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-isoquinolin-6-yl-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 171849424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).