(2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide

C16H20ClN3O2 — CID 24862718

IUPAC(2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C16H20ClN3O2/c1-16(2,3)8-12(18)15(22)20-13-6-9-4-5-19-14(21)10(9)7-11(13)17/h4-7,12H,8,18H2,1-3H3,(H,19,21)(H,20,22)/t12-/m0/s1
InChIKeyDEUSPAYNLHIUSL-LBPRGKRZSA-N
MW321.81 g/mol
LogP2.88
Rot. Bonds3

About (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide

(2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide (PubChem CID 24862718) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide
PubChem CID24862718
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name(2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C16H20ClN3O2/c1-16(2,3)8-12(18)15(22)20-13-6-9-4-5-19-14(21)10(9)7-11(13)17/h4-7,12H,8,18H2,1-3H3,(H,19,21)(H,20,22)/t12-/m0/s1
InChIKeyDEUSPAYNLHIUSL-LBPRGKRZSA-N
XLogP2.88
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide with MolForge

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Related Compounds

Declopramide
CID 70177
N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(cyclopropylamino)-2-phenylacetamide
CID 24863112
(3S,4R)-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46871820
rac-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46890097
Cis-4-Amino-N-(7-Chloro-1-Oxo-1,2-Dihydroisoquinolin-6-Yl)cyclohexanecarboxamide
CID 49786965
3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide
CID 146018272
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide
CID 45267983
(2R)-1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-N-[4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 168298757
N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(dimethylamino)-2-phenylacetamide
CID 24758992
(R)-2-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4,4-dimethylpentanamide
CID 24862717
N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide
CID 24863113
(S)-2-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-3-phenylpropanamide
CID 24863195

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide?
The IUPAC name of (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide (CID 24862718) is (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide is CC(C)(C)C[C@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl.
What is the InChIKey of (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide?
The InChIKey is DEUSPAYNLHIUSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-16(2,3)8-12(18)15(22)20-13-6-9-4-5-19-14(21)10(9)7-11(13)17/h4-7,12H,8,18H2,1-3H3,(H,19,21)(H,20,22)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide?
(2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide has a molecular weight of 321.81 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4,4-dimethylpentanamide is sourced from PubChem (CID 24862718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).