6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C20H16ClN3O2 — CID 169423149

IUPAC6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C20H16ClN3O2/c1-24-11-17(16-8-13(21)6-7-15(16)20(24)26)19(25)23-18-10-22-9-12-4-2-3-5-14(12)18/h2-10,17H,11H2,1H3,(H,23,25)
InChIKeyDJPAUPULWFYJNN-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.70
Rot. Bonds2

About 6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423149) has the molecular formula C20H16ClN3O2 and a molecular weight of 365.82 g/mol. Its IUPAC name is 6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423149
Molecular FormulaC20H16ClN3O2
Molecular Weight365.82 g/mol
Exact Mass365.09
IUPAC Name6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C20H16ClN3O2/c1-24-11-17(16-8-13(21)6-7-15(16)20(24)26)19(25)23-18-10-22-9-12-4-2-3-5-14(12)18/h2-10,17H,11H2,1H3,(H,23,25)
InChIKeyDJPAUPULWFYJNN-UHFFFAOYSA-N
XLogP3.70
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.70
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
6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423253
(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-2-(cyclopropanecarbonyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906303
6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isochromene-4-carboxamide
CID 156906879
5-chloro-N-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 156907081
(4S)-6-chloro-N-isoquinolin-4-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 156906351
6-chloro-N-isoquinolin-4-yl-2-(2-methylpropylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423142
1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 156906871
(4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423300
(4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 169408281
6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906297

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 169423149) is 6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O.
What is the InChIKey of 6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is DJPAUPULWFYJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2/c1-24-11-17(16-8-13(21)6-7-15(16)20(24)26)19(25)23-18-10-22-9-12-4-2-3-5-14(12)18/h2-10,17H,11H2,1H3,(H,23,25).
What are the key properties of 6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 365.82 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).