1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide

C19H16ClN3O2 — CID 55669454

IUPAC1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cccc(CNC(=O)c2cc3ccccc3c(Cl)n2)c1
InChIInChI=1S/C19H16ClN3O2/c1-21-18(24)14-7-4-5-12(9-14)11-22-19(25)16-10-13-6-2-3-8-15(13)17(20)23-16/h2-10H,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyHUCLHIIKKREZAO-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.18
Rot. Bonds4

About 1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide

1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide (PubChem CID 55669454) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide
PubChem CID55669454
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cccc(CNC(=O)c2cc3ccccc3c(Cl)n2)c1
InChIInChI=1S/C19H16ClN3O2/c1-21-18(24)14-7-4-5-12(9-14)11-22-19(25)16-10-13-6-2-3-8-15(13)17(20)23-16/h2-10H,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyHUCLHIIKKREZAO-UHFFFAOYSA-N
XLogP3.18
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate
CID 55666490
1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide
CID 103714433
2-(2-aminoethyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120621953
1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
CID 113276462
1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471
3-amino-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazine-2-carboxamide
CID 32916582
1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide
CID 115649059
1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide
CID 55668901
N-methyl-3-[[[2-(2-methylindol-1-yl)acetyl]amino]methyl]benzamide
CID 30858933
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
N-methyl-3-[[4-(methylamino)butanoylamino]methyl]benzamide
CID 119719954
2-amino-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 91766936

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide (CID 55669454) is 1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide is CNC(=O)c1cccc(CNC(=O)c2cc3ccccc3c(Cl)n2)c1.
What is the InChIKey of 1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide?
The InChIKey is HUCLHIIKKREZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-21-18(24)14-7-4-5-12(9-14)11-22-19(25)16-10-13-6-2-3-8-15(13)17(20)23-16/h2-10H,11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide?
1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide has a molecular weight of 353.81 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 55669454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).