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

C30H35N3O2 — CID 11351870

IUPAC1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C30H35N3O2/c34-27-7-3-6-26(21-27)33-15-14-23-20-28(35)12-13-29(23)30(33)22-8-10-25(11-9-22)32-18-16-31(17-19-32)24-4-1-2-5-24/h3,6-13,20-21,24,30,34-35H,1-2,4-5,14-19H2
InChIKeyJJRHZGGFNFBSQM-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.31
Rot. Bonds4

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

1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 11351870) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID11351870
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C30H35N3O2/c34-27-7-3-6-26(21-27)33-15-14-23-20-28(35)12-13-29(23)30(33)22-8-10-25(11-9-22)32-18-16-31(17-19-32)24-4-1-2-5-24/h3,6-13,20-21,24,30,34-35H,1-2,4-5,14-19H2
InChIKeyJJRHZGGFNFBSQM-UHFFFAOYSA-N
XLogP5.31
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.31
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-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol with MolForge

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Related Compounds

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
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
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
(+)-7-[(4-(4-Phenylpiperazin-1-yl)butyl)(propyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22261332
(S)-6-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24754542
2-(3-Hydroxyphenyl)-1-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11201600
2-(3-Hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11338969

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol (CID 11351870) is 1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol is Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCC4)CC3)cc2)c1.
What is the InChIKey of 1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is JJRHZGGFNFBSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c34-27-7-3-6-26(21-27)33-15-14-23-20-28(35)12-13-29(23)30(33)22-8-10-25(11-9-22)32-18-16-31(17-19-32)24-4-1-2-5-24/h3,6-13,20-21,24,30,34-35H,1-2,4-5,14-19H2.
What are the key properties of 1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 469.63 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 11351870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).