1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride

C23H28ClN3 — CID 45262205

IUPAC1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride
SMILESCCN1CCN(c2nc(-c3ccc(C)cc3)cc3cc(C)ccc23)CC1.Cl
InChIInChI=1S/C23H27N3.ClH/c1-4-25-11-13-26(14-12-25)23-21-10-7-18(3)15-20(21)16-22(24-23)19-8-5-17(2)6-9-19;/h5-10,15-16H,4,11-14H2,1-3H3;1H
InChIKeyQPJJHADWKFJCFK-UHFFFAOYSA-N
MW381.95 g/mol
LogP5.08
Rot. Bonds3

About 1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride

1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride (PubChem CID 45262205) has the molecular formula C23H28ClN3 and a molecular weight of 381.95 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride
PubChem CID45262205
Molecular FormulaC23H28ClN3
Molecular Weight381.95 g/mol
Exact Mass381.20
IUPAC Name1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride
SMILESCCN1CCN(c2nc(-c3ccc(C)cc3)cc3cc(C)ccc23)CC1.Cl
InChIInChI=1S/C23H27N3.ClH/c1-4-25-11-13-26(14-12-25)23-21-10-7-18(3)15-20(21)16-22(24-23)19-8-5-17(2)6-9-19;/h5-10,15-16H,4,11-14H2,1-3H3;1H
InChIKeyQPJJHADWKFJCFK-UHFFFAOYSA-N
XLogP5.08
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.95
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride (CID 45262205) is 1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride is CCN1CCN(c2nc(-c3ccc(C)cc3)cc3cc(C)ccc23)CC1.Cl.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride?
The InChIKey is QPJJHADWKFJCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3.ClH/c1-4-25-11-13-26(14-12-25)23-21-10-7-18(3)15-20(21)16-22(24-23)19-8-5-17(2)6-9-19;/h5-10,15-16H,4,11-14H2,1-3H3;1H.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride?
1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride has a molecular weight of 381.95 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride is sourced from PubChem (CID 45262205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).