1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride

C23H29Cl2N3O — CID 22502737

IUPAC1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride
SMILESCCN1CCCN(c2nc(-c3ccc(OC)cc3)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C23H27N3O.2ClH/c1-3-25-13-6-14-26(16-15-25)23-21-8-5-4-7-19(21)17-22(24-23)18-9-11-20(27-2)12-10-18;;/h4-5,7-12,17H,3,6,13-16H2,1-2H3;2*1H
InChIKeyQHFURQSSTGNHRI-UHFFFAOYSA-N
MW434.41 g/mol
LogP5.29
Rot. Bonds4

About 1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride

1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride (PubChem CID 22502737) has the molecular formula C23H29Cl2N3O and a molecular weight of 434.41 g/mol. Its IUPAC name is 1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride.

Molecular Properties

Compound Name1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride
PubChem CID22502737
Molecular FormulaC23H29Cl2N3O
Molecular Weight434.41 g/mol
Exact Mass433.17
IUPAC Name1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride
SMILESCCN1CCCN(c2nc(-c3ccc(OC)cc3)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C23H27N3O.2ClH/c1-3-25-13-6-14-26(16-15-25)23-21-8-5-4-7-19(21)17-22(24-23)18-9-11-20(27-2)12-10-18;;/h4-5,7-12,17H,3,6,13-16H2,1-2H3;2*1H
InChIKeyQHFURQSSTGNHRI-UHFFFAOYSA-N
XLogP5.29
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)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

Related Compounds

1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride
CID 22503110
1-(4-ethylpiperazin-1-yl)-6-methoxy-3-(4-methoxyphenyl)isoquinoline
CID 22503083
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride
CID 22502852
2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile
CID 22502988
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)-2,6-naphthyridine
CID 22502740
2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol
CID 22503435
[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl] N-ethylcarbamate
CID 20720257
1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride
CID 22502772
1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane
CID 162101226
1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline
CID 22503277
1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride
CID 22503021
N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride
CID 22503641

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride?
The IUPAC name of 1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride (CID 22502737) is 1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride.
What is the SMILES notation for 1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride?
The canonical SMILES for 1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride is CCN1CCCN(c2nc(-c3ccc(OC)cc3)cc3ccccc23)CC1.Cl.Cl.
What is the InChIKey of 1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride?
The InChIKey is QHFURQSSTGNHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O.2ClH/c1-3-25-13-6-14-26(16-15-25)23-21-8-5-4-7-19(21)17-22(24-23)18-9-11-20(27-2)12-10-18;;/h4-5,7-12,17H,3,6,13-16H2,1-2H3;2*1H.
What are the key properties of 1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride?
1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride has a molecular weight of 434.41 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride is sourced from PubChem (CID 22502737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).