N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide

C17H13ClN2O — CID 110851409

IUPACN-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1nccc2ccccc12
InChIInChI=1S/C17H13ClN2O/c18-15-8-4-2-6-13(15)11-20-17(21)16-14-7-3-1-5-12(14)9-10-19-16/h1-10H,11H2,(H,20,21)
InChIKeyZYHIZDAWNCDVQQ-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.82
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide

N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide (PubChem CID 110851409) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide
PubChem CID110851409
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC NameN-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1nccc2ccccc12
InChIInChI=1S/C17H13ClN2O/c18-15-8-4-2-6-13(15)11-20-17(21)16-14-7-3-1-5-12(14)9-10-19-16/h1-10H,11H2,(H,20,21)
InChIKeyZYHIZDAWNCDVQQ-UHFFFAOYSA-N
XLogP3.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-quinolin-8-ylacetamide
CID 51307001
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-[(2-chlorophenyl)methyl]-2-cyclopentyl-1H-imidazo[4,5-c]pyridine-4-carboxamide
CID 139327218
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide
CID 122354329
N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide
CID 110850819
N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide
CID 113294924
N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
CID 109170717
N-[(2-chlorophenyl)methyl]-1-methylindazole-3-carboxamide
CID 71822183
N-[(2-chlorophenyl)methyl]-2-pyridin-2-ylquinoline-4-carboxamide
CID 3611934
5-amino-N-[(2-chlorophenyl)methyl]pyrazine-2-carboxamide
CID 113381834
N-[(2-chlorophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
CID 2679601
N-cyanoisoquinoline-1-carboxamide
CID 79195408

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide (CID 110851409) is N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide is O=C(NCc1ccccc1Cl)c1nccc2ccccc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide?
The InChIKey is ZYHIZDAWNCDVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c18-15-8-4-2-6-13(15)11-20-17(21)16-14-7-3-1-5-12(14)9-10-19-16/h1-10H,11H2,(H,20,21).
What are the key properties of N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide?
N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide has a molecular weight of 296.76 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 110851409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).