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'}

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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).