2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide

C35H31N5O2 — CID 166594731

IUPAC2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide
SMILESCNC(=O)C1CC(n2c(-c3cncc4ccccc34)nc3cccc(C(=O)N[C@@H](C)c4ccc5ccccc5c4)c32)C1
InChIInChI=1S/C35H31N5O2/c1-21(23-15-14-22-8-3-4-9-24(22)16-23)38-35(42)29-12-7-13-31-32(29)40(27-17-26(18-27)34(41)36-2)33(39-31)30-20-37-19-25-10-5-6-11-28(25)30/h3-16,19-21,26-27H,17-18H2,1-2H3,(H,36,41)(H,38,42)/t21-,26?,27?/m0/s1
InChIKeyYXZCMQAWBHCPMS-HTFLBPPUSA-N
MW553.67 g/mol
LogP6.59
Rot. Bonds6

About 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide

2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide (PubChem CID 166594731) has the molecular formula C35H31N5O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide
PubChem CID166594731
Molecular FormulaC35H31N5O2
Molecular Weight553.67 g/mol
Exact Mass553.25
IUPAC Name2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide
SMILESCNC(=O)C1CC(n2c(-c3cncc4ccccc34)nc3cccc(C(=O)N[C@@H](C)c4ccc5ccccc5c4)c32)C1
InChIInChI=1S/C35H31N5O2/c1-21(23-15-14-22-8-3-4-9-24(22)16-23)38-35(42)29-12-7-13-31-32(29)40(27-17-26(18-27)34(41)36-2)33(39-31)30-20-37-19-25-10-5-6-11-28(25)30/h3-16,19-21,26-27H,17-18H2,1-2H3,(H,36,41)(H,38,42)/t21-,26?,27?/m0/s1
InChIKeyYXZCMQAWBHCPMS-HTFLBPPUSA-N
XLogP6.59
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide?
The IUPAC name of 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide (CID 166594731) is 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide?
The canonical SMILES for 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide is CNC(=O)C1CC(n2c(-c3cncc4ccccc34)nc3cccc(C(=O)N[C@@H](C)c4ccc5ccccc5c4)c32)C1.
What is the InChIKey of 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide?
The InChIKey is YXZCMQAWBHCPMS-HTFLBPPUSA-N. The full InChI is InChI=1S/C35H31N5O2/c1-21(23-15-14-22-8-3-4-9-24(22)16-23)38-35(42)29-12-7-13-31-32(29)40(27-17-26(18-27)34(41)36-2)33(39-31)30-20-37-19-25-10-5-6-11-28(25)30/h3-16,19-21,26-27H,17-18H2,1-2H3,(H,36,41)(H,38,42)/t21-,26?,27?/m0/s1.
What are the key properties of 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide?
2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide has a molecular weight of 553.67 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 166594731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).