3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride

C23H29Cl2N3O2 — CID 22502852

IUPAC3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride
SMILESCCN1CCN(c2nc(-c3ccc(OC)c(OC)c3)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C23H27N3O2.2ClH/c1-4-25-11-13-26(14-12-25)23-19-8-6-5-7-17(19)15-20(24-23)18-9-10-21(27-2)22(16-18)28-3;;/h5-10,15-16H,4,11-14H2,1-3H3;2*1H
InChIKeyYANGGAFPMVXCSH-UHFFFAOYSA-N
MW450.41 g/mol
LogP4.90
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride

3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride (PubChem CID 22502852) has the molecular formula C23H29Cl2N3O2 and a molecular weight of 450.41 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride
PubChem CID22502852
Molecular FormulaC23H29Cl2N3O2
Molecular Weight450.41 g/mol
Exact Mass449.16
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride
SMILESCCN1CCN(c2nc(-c3ccc(OC)c(OC)c3)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C23H27N3O2.2ClH/c1-4-25-11-13-26(14-12-25)23-19-8-6-5-7-17(19)15-20(24-23)18-9-10-21(27-2)22(16-18)28-3;;/h5-10,15-16H,4,11-14H2,1-3H3;2*1H
InChIKeyYANGGAFPMVXCSH-UHFFFAOYSA-N
XLogP4.90
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride (CID 22502852) is 3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride is CCN1CCN(c2nc(-c3ccc(OC)c(OC)c3)cc3ccccc23)CC1.Cl.Cl.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride?
The InChIKey is YANGGAFPMVXCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.2ClH/c1-4-25-11-13-26(14-12-25)23-19-8-6-5-7-17(19)15-20(24-23)18-9-10-21(27-2)22(16-18)28-3;;/h5-10,15-16H,4,11-14H2,1-3H3;2*1H.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride?
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride has a molecular weight of 450.41 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride is sourced from PubChem (CID 22502852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).