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

C26H29N3O2 — CID 11750375

IUPAC2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIInChI=1S/C26H29N3O2/c1-27-13-15-28(16-14-27)21-7-5-19(6-8-21)26-25-10-9-24(31)17-20(25)11-12-29(26)22-3-2-4-23(30)18-22/h2-10,17-18,26,30-31H,11-16H2,1H3
InChIKeyDZZKIEPRZCBGHN-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.00
Rot. Bonds3

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

2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 11750375) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID11750375
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIInChI=1S/C26H29N3O2/c1-27-13-15-28(16-14-27)21-7-5-19(6-8-21)26-25-10-9-24(31)17-20(25)11-12-29(26)22-3-2-4-23(30)18-22/h2-10,17-18,26,30-31H,11-16H2,1H3
InChIKeyDZZKIEPRZCBGHN-UHFFFAOYSA-N
XLogP4.00
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 11750375) is 2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1.
What is the InChIKey of 2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is DZZKIEPRZCBGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-27-13-15-28(16-14-27)21-7-5-19(6-8-21)26-25-10-9-24(31)17-20(25)11-12-29(26)22-3-2-4-23(30)18-22/h2-10,17-18,26,30-31H,11-16H2,1H3.
What are the key properties of 2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 415.54 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 11750375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).