N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide

C13H14ClN3O2 — CID 138521251

IUPACN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C13H14ClN3O2/c1-7(15-2)12(18)17-11-5-8-3-4-16-13(19)9(8)6-10(11)14/h3-7,15H,1-2H3,(H,16,19)(H,17,18)
InChIKeyCMHOAFBXCWSUQX-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.73
Rot. Bonds3

About N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide

N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide (PubChem CID 138521251) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide
PubChem CID138521251
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C13H14ClN3O2/c1-7(15-2)12(18)17-11-5-8-3-4-16-13(19)9(8)6-10(11)14/h3-7,15H,1-2H3,(H,16,19)(H,17,18)
InChIKeyCMHOAFBXCWSUQX-UHFFFAOYSA-N
XLogP1.73
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene
CID 143649167
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-phenyl-2-propan-2-yloxyacetamide
CID 68874486
3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid
CID 59756559
(3R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-methylpentanamide
CID 143649216
2-(methylamino)-N-(2,4,5-trichlorophenyl)propanamide
CID 60638641
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-naphthalen-1-ylpropanamide
CID 68875523
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide
CID 68873926
2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
CID 46890138
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide
CID 59756671
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide
CID 59756614
(3S)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperidine-3-carboxamide
CID 59756651
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 59756654

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide?
The IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide (CID 138521251) is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide.
What is the SMILES notation for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide?
The canonical SMILES for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide is CNC(C)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl.
What is the InChIKey of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide?
The InChIKey is CMHOAFBXCWSUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-7(15-2)12(18)17-11-5-8-3-4-16-13(19)9(8)6-10(11)14/h3-7,15H,1-2H3,(H,16,19)(H,17,18).
What are the key properties of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide?
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide has a molecular weight of 279.73 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide is sourced from PubChem (CID 138521251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).