1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol

C31H37N3O2 — CID 11431657

IUPAC1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCCC4)CC3)cc2)c1
InChIInChI=1S/C31H37N3O2/c35-28-8-4-7-27(22-28)34-16-15-24-21-29(36)13-14-30(24)31(34)23-9-11-26(12-10-23)33-19-17-32(18-20-33)25-5-2-1-3-6-25/h4,7-14,21-22,25,31,35-36H,1-3,5-6,15-20H2
InChIKeyNYTXFAONXOFVQE-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.70
Rot. Bonds4

About 1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol

1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 11431657) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID11431657
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCCC4)CC3)cc2)c1
InChIInChI=1S/C31H37N3O2/c35-28-8-4-7-27(22-28)34-16-15-24-21-29(36)13-14-30(24)31(34)23-9-11-26(12-10-23)33-19-17-32(18-20-33)25-5-2-1-3-6-25/h4,7-14,21-22,25,31,35-36H,1-3,5-6,15-20H2
InChIKeyNYTXFAONXOFVQE-UHFFFAOYSA-N
XLogP5.70
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol 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

2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
CID 448915
1-(4-Fluorophenyl)-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 3024714
2-(3-Hydroxyphenyl)-1-methyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 10939453
(R)-6-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24754478
1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
CID 5287617
6-Isoquinolinol,1,2,3,4-tetrahydro-2-phenyl-1-[4-[2-(1-piperidinyl)ethoxy]phenyl]-
CID 3325226
1-(4-(Octahydropyrido(1,2-a)pyrazin-2-yl)phenyl)-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11430588
(R)-7-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 44588498
US10934303, Example 20
CID 137348774
US10934303, Example 30
CID 137628682
7-((2-(4-Phenyl-piperazin-1-yl)-ethyl)-propyl-amino)-5,6,7,8-tetrahydro-naphthalen-2-ol
CID 10178704
(+)-7-{[4-(4-Phenylpiperazin-1-yl)butyl]prop-2-ynylamino}-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10364677

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol (CID 11431657) is 1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol is Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCCC4)CC3)cc2)c1.
What is the InChIKey of 1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is NYTXFAONXOFVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c35-28-8-4-7-27(22-28)34-16-15-24-21-29(36)13-14-30(24)31(34)23-9-11-26(12-10-23)33-19-17-32(18-20-33)25-5-2-1-3-6-25/h4,7-14,21-22,25,31,35-36H,1-3,5-6,15-20H2.
What are the key properties of 1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 483.66 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 11431657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).