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

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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).