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

C27H31N3O — CID 11350495

IUPAC1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC1CN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C
InChIInChI=1S/C27H31N3O/c1-20-19-29(17-16-28(20)2)23-10-8-21(9-11-23)27-26-13-12-25(31)18-22(26)14-15-30(27)24-6-4-3-5-7-24/h3-13,18,20,27,31H,14-17,19H2,1-2H3
InChIKeyXCYNCNLEMXFZEX-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.68
Rot. Bonds3

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

1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 11350495) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID11350495
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC1CN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C
InChIInChI=1S/C27H31N3O/c1-20-19-29(17-16-28(20)2)23-10-8-21(9-11-23)27-26-13-12-25(31)18-22(26)14-15-30(27)24-6-4-3-5-7-24/h3-13,18,20,27,31H,14-17,19H2,1-2H3
InChIKeyXCYNCNLEMXFZEX-UHFFFAOYSA-N
XLogP4.68
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol (CID 11350495) is 1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol is CC1CN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C.
What is the InChIKey of 1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is XCYNCNLEMXFZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-20-19-29(17-16-28(20)2)23-10-8-21(9-11-23)27-26-13-12-25(31)18-22(26)14-15-30(27)24-6-4-3-5-7-24/h3-13,18,20,27,31H,14-17,19H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 413.57 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 11350495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).