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

C24H26ClN5O3S — CID 156906221

IUPAC6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1
InChIInChI=1S/C24H26ClN5O3S/c1-28-8-10-29(11-9-28)34(32,33)30-15-18-6-7-19(25)12-21(18)22(16-30)24(31)27-23-14-26-13-17-4-2-3-5-20(17)23/h2-7,12-14,22H,8-11,15-16H2,1H3,(H,27,31)
InChIKeyWLYDPPFRGDOGKP-UHFFFAOYSA-N
MW500.02 g/mol
LogP2.92
Rot. Bonds4

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

6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906221) has the molecular formula C24H26ClN5O3S and a molecular weight of 500.02 g/mol. Its IUPAC name is 6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906221
Molecular FormulaC24H26ClN5O3S
Molecular Weight500.02 g/mol
Exact Mass499.14
IUPAC Name6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1
InChIInChI=1S/C24H26ClN5O3S/c1-28-8-10-29(11-9-28)34(32,33)30-15-18-6-7-19(25)12-21(18)22(16-30)24(31)27-23-14-26-13-17-4-2-3-5-20(17)23/h2-7,12-14,22H,8-11,15-16H2,1H3,(H,27,31)
InChIKeyWLYDPPFRGDOGKP-UHFFFAOYSA-N
XLogP2.92
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-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

3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270887
3-amino-2-(3-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031252
MAT-POS-e194df51-1
CID 156906151
MAT-POS-61f37a1a-5
CID 156906249
MAT-POS-64942dd0-3
CID 156906282
EDJ-MED-d1555997-1
CID 156906283
JIN-POS-6dc588a4-13
CID 156906375
2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
CID 156906712
RAL-THA-2d450e86-14
CID 156906720
PET-UNK-dd44aeb6-1
CID 156907011
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408354
MAT-POS-5cd9ea36-11
CID 169423132

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906221) is 6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide is CN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1.
What is the InChIKey of 6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is WLYDPPFRGDOGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3S/c1-28-8-10-29(11-9-28)34(32,33)30-15-18-6-7-19(25)12-21(18)22(16-30)24(31)27-23-14-26-13-17-4-2-3-5-20(17)23/h2-7,12-14,22H,8-11,15-16H2,1H3,(H,27,31).
What are the key properties of 6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-N-isoquinolin-4-yl-2-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 500.02 g/mol, XLogP of 2.92, 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-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).