1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride

C24H29Cl2N3O — CID 22503021

IUPAC1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride
SMILESCCN1CCN(c2nc(/C=C/c3ccc(OC)cc3)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C24H27N3O.2ClH/c1-3-26-14-16-27(17-15-26)24-23-7-5-4-6-20(23)18-21(25-24)11-8-19-9-12-22(28-2)13-10-19;;/h4-13,18H,3,14-17H2,1-2H3;2*1H/b11-8+;;
InChIKeyAPZAQOCWWIMJFK-OHENRDTHSA-N
MW446.42 g/mol
LogP5.40
Rot. Bonds5

About 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride

1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride (PubChem CID 22503021) has the molecular formula C24H29Cl2N3O and a molecular weight of 446.42 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride
PubChem CID22503021
Molecular FormulaC24H29Cl2N3O
Molecular Weight446.42 g/mol
Exact Mass445.17
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride
SMILESCCN1CCN(c2nc(/C=C/c3ccc(OC)cc3)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C24H27N3O.2ClH/c1-3-26-14-16-27(17-15-26)24-23-7-5-4-6-20(23)18-21(25-24)11-8-19-9-12-22(28-2)13-10-19;;/h4-13,18H,3,14-17H2,1-2H3;2*1H/b11-8+;;
InChIKeyAPZAQOCWWIMJFK-OHENRDTHSA-N
XLogP5.40
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride (CID 22503021) is 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride is CCN1CCN(c2nc(/C=C/c3ccc(OC)cc3)cc3ccccc23)CC1.Cl.Cl.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride?
The InChIKey is APZAQOCWWIMJFK-OHENRDTHSA-N. The full InChI is InChI=1S/C24H27N3O.2ClH/c1-3-26-14-16-27(17-15-26)24-23-7-5-4-6-20(23)18-21(25-24)11-8-19-9-12-22(28-2)13-10-19;;/h4-13,18H,3,14-17H2,1-2H3;2*1H/b11-8+;;.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride?
1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride has a molecular weight of 446.42 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride is sourced from PubChem (CID 22503021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).