1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane

C24H31N3O — CID 162101226

IUPAC1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane
SMILESC.CCN1CCN(Cc2nc(-c3ccc(OC)cc3)cc3ccccc23)CC1
InChIInChI=1S/C23H27N3O.CH4/c1-3-25-12-14-26(15-13-25)17-23-21-7-5-4-6-19(21)16-22(24-23)18-8-10-20(27-2)11-9-18;/h4-11,16H,3,12-15,17H2,1-2H3;1H4
InChIKeyZEXHLHNQMKMUKY-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.68
Rot. Bonds5

About 1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane

1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane (PubChem CID 162101226) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane.

Molecular Properties

Compound Name1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane
PubChem CID162101226
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane
SMILESC.CCN1CCN(Cc2nc(-c3ccc(OC)cc3)cc3ccccc23)CC1
InChIInChI=1S/C23H27N3O.CH4/c1-3-25-12-14-26(15-13-25)17-23-21-7-5-4-6-19(21)16-22(24-23)18-8-10-20(27-2)11-9-18;/h4-11,16H,3,12-15,17H2,1-2H3;1H4
InChIKeyZEXHLHNQMKMUKY-UHFFFAOYSA-N
XLogP4.68
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.68
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)methyl]-3-(4-methoxyphenyl)isoquinoline;methane?
The IUPAC name of 1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane (CID 162101226) is 1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane.
What is the SMILES notation for 1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane?
The canonical SMILES for 1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane is C.CCN1CCN(Cc2nc(-c3ccc(OC)cc3)cc3ccccc23)CC1.
What is the InChIKey of 1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane?
The InChIKey is ZEXHLHNQMKMUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O.CH4/c1-3-25-12-14-26(15-13-25)17-23-21-7-5-4-6-19(21)16-22(24-23)18-8-10-20(27-2)11-9-18;/h4-11,16H,3,12-15,17H2,1-2H3;1H4.
What are the key properties of 1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane?
1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane has a molecular weight of 377.53 g/mol, XLogP of 4.68, 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)methyl]-3-(4-methoxyphenyl)isoquinoline;methane is sourced from PubChem (CID 162101226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).