4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride

C15H21Cl2N3O2S — CID 22121915

IUPAC4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
SMILESCc1cncc2cccc(S(=O)(=O)N3CCNC(C)C3)c12.Cl.Cl
InChIInChI=1S/C15H19N3O2S.2ClH/c1-11-8-16-9-13-4-3-5-14(15(11)13)21(19,20)18-7-6-17-12(2)10-18;;/h3-5,8-9,12,17H,6-7,10H2,1-2H3;2*1H
InChIKeyBWIAYQUKFSATBX-UHFFFAOYSA-N
MW378.33 g/mol
LogP2.37
Rot. Bonds2

About 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride

4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride (PubChem CID 22121915) has the molecular formula C15H21Cl2N3O2S and a molecular weight of 378.33 g/mol. Its IUPAC name is 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride.

Molecular Properties

Compound Name4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
PubChem CID22121915
Molecular FormulaC15H21Cl2N3O2S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC Name4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
SMILESCc1cncc2cccc(S(=O)(=O)N3CCNC(C)C3)c12.Cl.Cl
InChIInChI=1S/C15H19N3O2S.2ClH/c1-11-8-16-9-13-4-3-5-14(15(11)13)21(19,20)18-7-6-17-12(2)10-18;;/h3-5,8-9,12,17H,6-7,10H2,1-2H3;2*1H
InChIKeyBWIAYQUKFSATBX-UHFFFAOYSA-N
XLogP2.37
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride?
The IUPAC name of 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride (CID 22121915) is 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride.
What is the SMILES notation for 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride?
The canonical SMILES for 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride is Cc1cncc2cccc(S(=O)(=O)N3CCNC(C)C3)c12.Cl.Cl.
What is the InChIKey of 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride?
The InChIKey is BWIAYQUKFSATBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S.2ClH/c1-11-8-16-9-13-4-3-5-14(15(11)13)21(19,20)18-7-6-17-12(2)10-18;;/h3-5,8-9,12,17H,6-7,10H2,1-2H3;2*1H.
What are the key properties of 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride?
4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride has a molecular weight of 378.33 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride is sourced from PubChem (CID 22121915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).