1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline

C24H27N3O2S — CID 22502898

IUPAC1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline
SMILESCCN1CCN(c2nc(/C=C/c3ccccc3S(C)(=O)=O)cc3ccccc23)CC1
InChIInChI=1S/C24H27N3O2S/c1-3-26-14-16-27(17-15-26)24-22-10-6-4-9-20(22)18-21(25-24)13-12-19-8-5-7-11-23(19)30(2,28)29/h4-13,18H,3,14-17H2,1-2H3/b13-12+
InChIKeyAQWGWKLUDQMJOV-OUKQBFOZSA-N
MW421.57 g/mol
LogP3.95
Rot. Bonds5

About 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline

1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline (PubChem CID 22502898) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline
PubChem CID22502898
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline
SMILESCCN1CCN(c2nc(/C=C/c3ccccc3S(C)(=O)=O)cc3ccccc23)CC1
InChIInChI=1S/C24H27N3O2S/c1-3-26-14-16-27(17-15-26)24-22-10-6-4-9-20(22)18-21(25-24)13-12-19-8-5-7-11-23(19)30(2,28)29/h4-13,18H,3,14-17H2,1-2H3/b13-12+
InChIKeyAQWGWKLUDQMJOV-OUKQBFOZSA-N
XLogP3.95
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline with MolForge

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Related Compounds

1,4-Dihydro-5-(4-methyl-1-piperazinyl)-2H-thiopyrano[3,4-c]quinoline
CID 44304232
5-(4-(4-(methylsulfonyl)benzylamino)phenyl)-6-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)pyrimidine-2,4-diamine
CID 44409946
2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline
CID 70689663
N-[2-(1,1-Dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinolin-4-yl]ethane-1,2-diamine
CID 71255202
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]-2-methylbenzenesulfonamide
CID 1932237
2-(4-Methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 661002
2-(Benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 662247
2-(3,4-Dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
CID 663530
[(3,4-Dimethylphenyl)sulfonyl][3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 5200900
7-(4-Methyl-piperazin-1-yl)-6H-5-thia-8-aza-benzo[c]phenanthrene
CID 10497869
2-[4-(2,3-Dimethylphenyl)piperazin-1-YL]-6-(piperidine-1-sulfonyl)quinoline
CID 24790937
6-(Diethylaminoethyl)diquino-1,4-thiazine
CID 24858011

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline (CID 22502898) is 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline is CCN1CCN(c2nc(/C=C/c3ccccc3S(C)(=O)=O)cc3ccccc23)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline?
The InChIKey is AQWGWKLUDQMJOV-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-3-26-14-16-27(17-15-26)24-22-10-6-4-9-20(22)18-21(25-24)13-12-19-8-5-7-11-23(19)30(2,28)29/h4-13,18H,3,14-17H2,1-2H3/b13-12+.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline?
1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline has a molecular weight of 421.57 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(2-methylsulfonylphenyl)ethenyl]isoquinoline is sourced from PubChem (CID 22502898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).