1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol

C15H18ClN3O — CID 106542538

IUPAC1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol
SMILESOc1ccc2ccnc(N3CCN(CCCl)CC3)c2c1
InChIInChI=1S/C15H18ClN3O/c16-4-6-18-7-9-19(10-8-18)15-14-11-13(20)2-1-12(14)3-5-17-15/h1-3,5,11,20H,4,6-10H2
InChIKeyCYGCUSKYOWHUFU-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.30
Rot. Bonds3

About 1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol

1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol (PubChem CID 106542538) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol
PubChem CID106542538
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol
SMILESOc1ccc2ccnc(N3CCN(CCCl)CC3)c2c1
InChIInChI=1S/C15H18ClN3O/c16-4-6-18-7-9-19(10-8-18)15-14-11-13(20)2-1-12(14)3-5-17-15/h1-3,5,11,20H,4,6-10H2
InChIKeyCYGCUSKYOWHUFU-UHFFFAOYSA-N
XLogP2.30
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol 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-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol?
The IUPAC name of 1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol (CID 106542538) is 1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol.
What is the SMILES notation for 1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol?
The canonical SMILES for 1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol is Oc1ccc2ccnc(N3CCN(CCCl)CC3)c2c1.
What is the InChIKey of 1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol?
The InChIKey is CYGCUSKYOWHUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c16-4-6-18-7-9-19(10-8-18)15-14-11-13(20)2-1-12(14)3-5-17-15/h1-3,5,11,20H,4,6-10H2.
What are the key properties of 1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol?
1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol has a molecular weight of 291.78 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol is sourced from PubChem (CID 106542538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).