3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol

C25H28ClNO4 — CID 91079022

IUPAC3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol
SMILESOCC(O)CC1CCC(Oc2cc3ccnc(OCc4ccccc4)c3cc2Cl)CC1
InChIInChI=1S/C25H28ClNO4/c26-23-14-22-19(10-11-27-25(22)30-16-18-4-2-1-3-5-18)13-24(23)31-21-8-6-17(7-9-21)12-20(29)15-28/h1-5,10-11,13-14,17,20-21,28-29H,6-9,12,15-16H2
InChIKeyXRLGNWXDKHJNBL-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.15
Rot. Bonds8

About 3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol

3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol (PubChem CID 91079022) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol
PubChem CID91079022
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol
SMILESOCC(O)CC1CCC(Oc2cc3ccnc(OCc4ccccc4)c3cc2Cl)CC1
InChIInChI=1S/C25H28ClNO4/c26-23-14-22-19(10-11-27-25(22)30-16-18-4-2-1-3-5-18)13-24(23)31-21-8-6-17(7-9-21)12-20(29)15-28/h1-5,10-11,13-14,17,20-21,28-29H,6-9,12,15-16H2
InChIKeyXRLGNWXDKHJNBL-UHFFFAOYSA-N
XLogP5.15
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol 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-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol?
The IUPAC name of 3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol (CID 91079022) is 3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol?
The canonical SMILES for 3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol is OCC(O)CC1CCC(Oc2cc3ccnc(OCc4ccccc4)c3cc2Cl)CC1.
What is the InChIKey of 3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol?
The InChIKey is XRLGNWXDKHJNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c26-23-14-22-19(10-11-27-25(22)30-16-18-4-2-1-3-5-18)13-24(23)31-21-8-6-17(7-9-21)12-20(29)15-28/h1-5,10-11,13-14,17,20-21,28-29H,6-9,12,15-16H2.
What are the key properties of 3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol?
3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol has a molecular weight of 441.96 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol is sourced from PubChem (CID 91079022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).