6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

C24H20Cl2N4O3S — CID 169423339

IUPAC6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1
InChIInChI=1S/C24H20Cl2N4O3S/c25-17-5-4-16-11-30(34(32,33)14-24(13-27)6-7-24)12-19(18(16)8-17)23(31)29-21-10-28-9-15-2-1-3-20(26)22(15)21/h1-5,8-10,19H,6-7,11-12,14H2,(H,29,31)
InChIKeyOBROQKDXKIMPAQ-UHFFFAOYSA-N
MW515.42 g/mol
LogP4.71
Rot. Bonds5

About 6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 169423339) has the molecular formula C24H20Cl2N4O3S and a molecular weight of 515.42 g/mol. Its IUPAC name is 6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID169423339
Molecular FormulaC24H20Cl2N4O3S
Molecular Weight515.42 g/mol
Exact Mass514.06
IUPAC Name6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1
InChIInChI=1S/C24H20Cl2N4O3S/c25-17-5-4-16-11-30(34(32,33)14-24(13-27)6-7-24)12-19(18(16)8-17)23(31)29-21-10-28-9-15-2-1-3-20(26)22(15)21/h1-5,8-10,19H,6-7,11-12,14H2,(H,29,31)
InChIKeyOBROQKDXKIMPAQ-UHFFFAOYSA-N
XLogP4.71
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423221
6-chloro-N-isoquinolin-4-yl-2-(2-methylpropylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423142
(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
methyl 2-[[(4S)-6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl-methylamino]acetate
CID 169408328
6-chloro-2-(cyclopropanecarbonyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906303
(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408294
1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423425
(4S)-6-chloro-4-N-isoquinolin-4-yl-2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
CID 169408304
1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-piperidine]-2-yl)sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423450
1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
CID 169423430
6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423149

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 169423339) is 6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1.
What is the InChIKey of 6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is OBROQKDXKIMPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O3S/c25-17-5-4-16-11-30(34(32,33)14-24(13-27)6-7-24)12-19(18(16)8-17)23(31)29-21-10-28-9-15-2-1-3-20(26)22(15)21/h1-5,8-10,19H,6-7,11-12,14H2,(H,29,31).
What are the key properties of 6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 515.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 169423339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).