1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide

C16H12ClN3O — CID 106831970

IUPAC1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide
SMILESCc1cncc(NC(=O)c2cnc(Cl)c3ccccc23)c1
InChIInChI=1S/C16H12ClN3O/c1-10-6-11(8-18-7-10)20-16(21)14-9-19-15(17)13-5-3-2-4-12(13)14/h2-9H,1H3,(H,20,21)
InChIKeyOABCDIOKLINSKC-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.84
Rot. Bonds2

About 1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide

1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide (PubChem CID 106831970) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide
PubChem CID106831970
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide
SMILESCc1cncc(NC(=O)c2cnc(Cl)c3ccccc23)c1
InChIInChI=1S/C16H12ClN3O/c1-10-6-11(8-18-7-10)20-16(21)14-9-19-15(17)13-5-3-2-4-12(13)14/h2-9H,1H3,(H,20,21)
InChIKeyOABCDIOKLINSKC-UHFFFAOYSA-N
XLogP3.84
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(5-methyl-3-pyridinyl)pyridine-3-carboxamide
CID 103738978
1-chloro-N-(2-methyl-3-pyridinyl)isoquinoline-4-carboxamide
CID 106766261
1-(1-chloroisoquinolin-4-yl)ethanone
CID 53402377
2-chloro-N-(5-methyl-3-pyridinyl)-5-sulfanylbenzamide
CID 107587050
1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide
CID 106766417
1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide
CID 106766455
4-amino-N-(5-methyl-3-pyridinyl)quinoline-2-carboxamide
CID 107585398
5-chloro-N-(5-methyl-3-pyridinyl)pyrazine-2-carboxamide
CID 107585014
N-(5-methyl-3-pyridinyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 176656234
1-(5-methyl-3-pyridinyl)-3-phenylurea
CID 110748489
4-methyl-N-(5-methyl-3-pyridinyl)benzamide
CID 110727246
2,3-difluoro-N-(5-methyl-3-pyridinyl)pyridine-4-carboxamide
CID 107470488

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide (CID 106831970) is 1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide is Cc1cncc(NC(=O)c2cnc(Cl)c3ccccc23)c1.
What is the InChIKey of 1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide?
The InChIKey is OABCDIOKLINSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c1-10-6-11(8-18-7-10)20-16(21)14-9-19-15(17)13-5-3-2-4-12(13)14/h2-9H,1H3,(H,20,21).
What are the key properties of 1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide?
1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide has a molecular weight of 297.75 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106831970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).