5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline

C18H25N3O3S — CID 70194721

IUPAC5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline
SMILESCCCOc1ncc(C)c2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIInChI=1S/C18H25N3O3S/c1-3-12-24-18-15-6-4-7-16(17(15)14(2)13-20-18)25(22,23)21-10-5-8-19-9-11-21/h4,6-7,13,19H,3,5,8-12H2,1-2H3
InChIKeyMWVCXAUAWLAEEQ-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.32
Rot. Bonds5

About 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline

5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline (PubChem CID 70194721) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline
PubChem CID70194721
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline
SMILESCCCOc1ncc(C)c2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIInChI=1S/C18H25N3O3S/c1-3-12-24-18-15-6-4-7-16(17(15)14(2)13-20-18)25(22,23)21-10-5-8-19-9-11-21/h4,6-7,13,19H,3,5,8-12H2,1-2H3
InChIKeyMWVCXAUAWLAEEQ-UHFFFAOYSA-N
XLogP2.32
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline 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

5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine
CID 70194391
5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid
CID 174695870
5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride
CID 24757491
2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one
CID 24757591
5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol
CID 101349747
5-(1,4-diazepan-1-ylsulfonyl)quinoline;hydrochloride
CID 119963237
1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 158195809
5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one
CID 70195371
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396
5-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 14098042
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970
1-naphthalen-1-ylsulfonylpiperazine
CID 42626101

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline (CID 70194721) is 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline is CCCOc1ncc(C)c2c(S(=O)(=O)N3CCCNCC3)cccc12.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline?
The InChIKey is MWVCXAUAWLAEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-3-12-24-18-15-6-4-7-16(17(15)14(2)13-20-18)25(22,23)21-10-5-8-19-9-11-21/h4,6-7,13,19H,3,5,8-12H2,1-2H3.
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline?
5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline has a molecular weight of 363.48 g/mol, XLogP of 2.32, 5 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)-4-methyl-1-propoxyisoquinoline is sourced from PubChem (CID 70194721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).