1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide

C21H18ClN3O2 — CID 156906871

IUPAC1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21
InChIInChI=1S/C21H18ClN3O2/c1-13(26)25-9-8-17(18-10-15(22)6-7-20(18)25)21(27)24-19-12-23-11-14-4-2-3-5-16(14)19/h2-7,10-12,17H,8-9H2,1H3,(H,24,27)
InChIKeyOYAZCEPXBNBUAT-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.37
Rot. Bonds2

About 1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide

1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 156906871) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID156906871
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21
InChIInChI=1S/C21H18ClN3O2/c1-13(26)25-9-8-17(18-10-15(22)6-7-20(18)25)21(27)24-19-12-23-11-14-4-2-3-5-16(14)19/h2-7,10-12,17H,8-9H2,1H3,(H,24,27)
InChIKeyOYAZCEPXBNBUAT-UHFFFAOYSA-N
XLogP4.37
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408294
(4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 169408281
6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423149
5-chloro-N-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 156907081
6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isochromene-4-carboxamide
CID 156906879
6-chloro-2-(cyclopropanecarbonyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906303
(4S)-6-chloro-N-isoquinolin-4-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 156906351
(4S)-6-chloro-4-N-isoquinolin-4-yl-2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
CID 169408304
6-chloro-N-isoquinolin-4-yl-2-(2-methylpropylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423142
6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423253
6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906297
methyl 2-[[(4S)-6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl-methylamino]acetate
CID 169408328

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of 1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 156906871) is 1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for 1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for 1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide is CC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21.
What is the InChIKey of 1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is OYAZCEPXBNBUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-13(26)25-9-8-17(18-10-15(22)6-7-20(18)25)21(27)24-19-12-23-11-14-4-2-3-5-16(14)19/h2-7,10-12,17H,8-9H2,1H3,(H,24,27).
What are the key properties of 1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide?
1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 379.85 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 156906871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).