5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride

C16H22ClN3O3S — CID 24757491

IUPAC5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride
SMILESCc1cn(C)c(=O)c2cccc(S(=O)(=O)N3CCCNCC3)c12.Cl
InChIInChI=1S/C16H21N3O3S.ClH/c1-12-11-18(2)16(20)13-5-3-6-14(15(12)13)23(21,22)19-9-4-7-17-8-10-19;/h3,5-6,11,17H,4,7-10H2,1-2H3;1H
InChIKeyCONCXOPCOAKPBM-UHFFFAOYSA-N
MW371.89 g/mol
LogP1.25
Rot. Bonds2

About 5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride

5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride (PubChem CID 24757491) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride
PubChem CID24757491
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride
SMILESCc1cn(C)c(=O)c2cccc(S(=O)(=O)N3CCCNCC3)c12.Cl
InChIInChI=1S/C16H21N3O3S.ClH/c1-12-11-18(2)16(20)13-5-3-6-14(15(12)13)23(21,22)19-9-4-7-17-8-10-19;/h3,5-6,11,17H,4,7-10H2,1-2H3;1H
InChIKeyCONCXOPCOAKPBM-UHFFFAOYSA-N
XLogP1.25
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride 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

2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one
CID 24757591
5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline
CID 70194721
1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 158195809
1-(2,3-dichlorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963200
5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one
CID 70195371
5-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 14098042
5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine
CID 70194391
5-(1,4-diazepan-1-ylsulfonyl)quinoline;hydrochloride
CID 119963237
1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 120999360
1-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 28973443
1-naphthalen-1-ylsulfonylpiperazine
CID 42626101
5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid
CID 174695870

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride (CID 24757491) is 5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride is Cc1cn(C)c(=O)c2cccc(S(=O)(=O)N3CCCNCC3)c12.Cl.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride?
The InChIKey is CONCXOPCOAKPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S.ClH/c1-12-11-18(2)16(20)13-5-3-6-14(15(12)13)23(21,22)19-9-4-7-17-8-10-19;/h3,5-6,11,17H,4,7-10H2,1-2H3;1H.
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride?
5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride has a molecular weight of 371.89 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 24757491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).