1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline

C20H29N3O3S — CID 175901780

IUPAC1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline
SMILESCOc1nc(S(=O)(=O)N2CCCNCC2CCC(C)C)cc2ccccc12
InChIInChI=1S/C20H29N3O3S/c1-15(2)9-10-17-14-21-11-6-12-23(17)27(24,25)19-13-16-7-4-5-8-18(16)20(22-19)26-3/h4-5,7-8,13,15,17,21H,6,9-12,14H2,1-3H3
InChIKeyBIKVJVFAXUQMHO-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.03
Rot. Bonds6

About 1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline

1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline (PubChem CID 175901780) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline.

Molecular Properties

Compound Name1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline
PubChem CID175901780
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline
SMILESCOc1nc(S(=O)(=O)N2CCCNCC2CCC(C)C)cc2ccccc12
InChIInChI=1S/C20H29N3O3S/c1-15(2)9-10-17-14-21-11-6-12-23(17)27(24,25)19-13-16-7-4-5-8-18(16)20(22-19)26-3/h4-5,7-8,13,15,17,21H,6,9-12,14H2,1-3H3
InChIKeyBIKVJVFAXUQMHO-UHFFFAOYSA-N
XLogP3.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline with MolForge

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Related Compounds

3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline
CID 175901661
1-(benzenesulfonyl)-2-(2-methylpropyl)piperazine
CID 82249423
6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 66727121
(2S)-2-methyl-1-naphthalen-1-ylsulfonylpiperazine;hydrochloride
CID 120717041
(2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone
CID 82250775
1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
CID 176667763
4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 166746140
(2S)-1-(benzenesulfonyl)-2-[2-[(1S,2R)-2-methylcyclohexyl]ethyl]piperazine
CID 154927789
2-methoxy-3-[3-[(3S)-piperidin-3-yl]propoxy]quinoxaline
CID 97164923
6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride
CID 66727317
1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride
CID 19826009
(1-methoxyisoquinolin-3-yl)-(3-methoxypiperidin-1-yl)methanone
CID 75419494

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The IUPAC name of 1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline (CID 175901780) is 1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline.
What is the SMILES notation for 1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The canonical SMILES for 1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline is COc1nc(S(=O)(=O)N2CCCNCC2CCC(C)C)cc2ccccc12.
What is the InChIKey of 1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The InChIKey is BIKVJVFAXUQMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-15(2)9-10-17-14-21-11-6-12-23(17)27(24,25)19-13-16-7-4-5-8-18(16)20(22-19)26-3/h4-5,7-8,13,15,17,21H,6,9-12,14H2,1-3H3.
What are the key properties of 1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline has a molecular weight of 391.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline is sourced from PubChem (CID 175901780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).