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

C23H22ClN3O4S — CID 156906297

IUPAC6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCOC2)Cc2ccc(Cl)cc21
InChIInChI=1S/C23H22ClN3O4S/c24-17-6-5-16-12-27(32(29,30)18-7-8-31-14-18)13-21(20(16)9-17)23(28)26-22-11-25-10-15-3-1-2-4-19(15)22/h1-6,9-11,18,21H,7-8,12-14H2,(H,26,28)
InChIKeyGMQADXIAHJPSAZ-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.54
Rot. Bonds4

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

6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906297) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is 6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906297
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCOC2)Cc2ccc(Cl)cc21
InChIInChI=1S/C23H22ClN3O4S/c24-17-6-5-16-12-27(32(29,30)18-7-8-31-14-18)13-21(20(16)9-17)23(28)26-22-11-25-10-15-3-1-2-4-19(15)22/h1-6,9-11,18,21H,7-8,12-14H2,(H,26,28)
InChIKeyGMQADXIAHJPSAZ-UHFFFAOYSA-N
XLogP3.54
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-chloro-N-isoquinolin-4-yl-2-(2-methylpropylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423142
6-chloro-2-(cyclopropanecarbonyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906303
(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-3,4-dihydro-1H-isochromene-4-carboxamide
CID 156906879
(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408294
methyl 2-[[(4S)-6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl-methylamino]acetate
CID 169408328
(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-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
(4S)-6-chloro-N-isoquinolin-4-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 156906351
(4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 169408281
(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408344

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906297) is 6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide is O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCOC2)Cc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is GMQADXIAHJPSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c24-17-6-5-16-12-27(32(29,30)18-7-8-31-14-18)13-21(20(16)9-17)23(28)26-22-11-25-10-15-3-1-2-4-19(15)22/h1-6,9-11,18,21H,7-8,12-14H2,(H,26,28).
What are the key properties of 6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 471.97 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).