3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline

C17H23N3O3S — CID 175901661

IUPAC3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline
SMILESCCC1CNCCCN1S(=O)(=O)c1cc2ccccc2c(OC)n1
InChIInChI=1S/C17H23N3O3S/c1-3-14-12-18-9-6-10-20(14)24(21,22)16-11-13-7-4-5-8-15(13)17(19-16)23-2/h4-5,7-8,11,14,18H,3,6,9-10,12H2,1-2H3
InChIKeyQYUAITUNURCLSQ-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.01
Rot. Bonds4

About 3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline

3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline (PubChem CID 175901661) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline.

Molecular Properties

Compound Name3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline
PubChem CID175901661
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline
SMILESCCC1CNCCCN1S(=O)(=O)c1cc2ccccc2c(OC)n1
InChIInChI=1S/C17H23N3O3S/c1-3-14-12-18-9-6-10-20(14)24(21,22)16-11-13-7-4-5-8-15(13)17(19-16)23-2/h4-5,7-8,11,14,18H,3,6,9-10,12H2,1-2H3
InChIKeyQYUAITUNURCLSQ-UHFFFAOYSA-N
XLogP2.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methoxy-3-[[2-(3-methylbutyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 175901780
6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 66727121
1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
CID 176667763
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
(2S)-2-methyl-1-naphthalen-1-ylsulfonylpiperazine;hydrochloride
CID 120717041
4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 166746140
4-(2-ethylpiperazin-1-yl)-2-methylquinoline
CID 63602882
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-(2-ethylpiperazin-1-yl)-6-methoxyisoquinoline
CID 106542356
(2S)-2-ethyl-1-methylsulfonylpiperazine;hydrochloride
CID 174587316
1-(3,4-dichloro-2-methoxyphenyl)sulfonyl-2-ethylpiperidine
CID 47071466

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline?
The IUPAC name of 3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline (CID 175901661) is 3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline.
What is the SMILES notation for 3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline?
The canonical SMILES for 3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline is CCC1CNCCCN1S(=O)(=O)c1cc2ccccc2c(OC)n1.
What is the InChIKey of 3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline?
The InChIKey is QYUAITUNURCLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-3-14-12-18-9-6-10-20(14)24(21,22)16-11-13-7-4-5-8-15(13)17(19-16)23-2/h4-5,7-8,11,14,18H,3,6,9-10,12H2,1-2H3.
What are the key properties of 3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline?
3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline has a molecular weight of 349.46 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]-1-methoxyisoquinoline is sourced from PubChem (CID 175901661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).