(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

C21H18ClN3O2 — CID 169408294

IUPAC(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C21H18ClN3O2/c1-13(26)25-11-15-6-7-16(22)8-18(15)19(12-25)21(27)24-20-10-23-9-14-4-2-3-5-17(14)20/h2-10,19H,11-12H2,1H3,(H,24,27)/t19-/m1/s1
InChIKeyVTQUGRCHBZGAGI-LJQANCHMSA-N
MW379.85 g/mol
LogP3.97
Rot. Bonds2

About (4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 169408294) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID169408294
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C21H18ClN3O2/c1-13(26)25-11-15-6-7-16(22)8-18(15)19(12-25)21(27)24-20-10-23-9-14-4-2-3-5-17(14)20/h2-10,19H,11-12H2,1H3,(H,24,27)/t19-/m1/s1
InChIKeyVTQUGRCHBZGAGI-LJQANCHMSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide with MolForge

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Related Compounds

(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-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423149
6-chloro-N-isoquinolin-4-yl-2-(2-methylpropylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423142
6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isochromene-4-carboxamide
CID 156906879
(4S)-6-chloro-2-(1H-imidazol-2-ylsulfonyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408302
6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906297
(4S)-6-chloro-N-isoquinolin-4-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 156906351
methyl 2-[[(4S)-6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl-methylamino]acetate
CID 169408328
1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 156906871
(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408344
5-chloro-N-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 156907081

Frequently Asked Questions

What is the IUPAC name of (4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of (4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 169408294) is (4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for (4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for (4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of (4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is VTQUGRCHBZGAGI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-13(26)25-11-15-6-7-16(22)8-18(15)19(12-25)21(27)24-20-10-23-9-14-4-2-3-5-17(14)20/h2-10,19H,11-12H2,1H3,(H,24,27)/t19-/m1/s1.
What are the key properties of (4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 379.85 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 169408294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).