1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride

C26H35Cl3N4O — CID 22502772

IUPAC1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride
SMILESCCN1CCN(c2nc(-c3ccc(N4CCC(O)CC4)cc3)cc3ccccc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C26H32N4O.3ClH/c1-2-28-15-17-30(18-16-28)26-24-6-4-3-5-21(24)19-25(27-26)20-7-9-22(10-8-20)29-13-11-23(31)12-14-29;;;/h3-10,19,23,31H,2,11-18H2,1H3;3*1H
InChIKeyQWRJDAPAJGFBFA-UHFFFAOYSA-N
MW525.95 g/mol
LogP5.27
Rot. Bonds4

About 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride

1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride (PubChem CID 22502772) has the molecular formula C26H35Cl3N4O and a molecular weight of 525.95 g/mol. Its IUPAC name is 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride.

Molecular Properties

Compound Name1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride
PubChem CID22502772
Molecular FormulaC26H35Cl3N4O
Molecular Weight525.95 g/mol
Exact Mass524.19
IUPAC Name1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride
SMILESCCN1CCN(c2nc(-c3ccc(N4CCC(O)CC4)cc3)cc3ccccc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C26H32N4O.3ClH/c1-2-28-15-17-30(18-16-28)26-24-6-4-3-5-21(24)19-25(27-26)20-7-9-22(10-8-20)29-13-11-23(31)12-14-29;;;/h3-10,19,23,31H,2,11-18H2,1H3;3*1H
InChIKeyQWRJDAPAJGFBFA-UHFFFAOYSA-N
XLogP5.27
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.95
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride 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 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride?
The IUPAC name of 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride (CID 22502772) is 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride.
What is the SMILES notation for 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride?
The canonical SMILES for 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride is CCN1CCN(c2nc(-c3ccc(N4CCC(O)CC4)cc3)cc3ccccc23)CC1.Cl.Cl.Cl.
What is the InChIKey of 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride?
The InChIKey is QWRJDAPAJGFBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O.3ClH/c1-2-28-15-17-30(18-16-28)26-24-6-4-3-5-21(24)19-25(27-26)20-7-9-22(10-8-20)29-13-11-23(31)12-14-29;;;/h3-10,19,23,31H,2,11-18H2,1H3;3*1H.
What are the key properties of 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride?
1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride has a molecular weight of 525.95 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride is sourced from PubChem (CID 22502772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).