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

C26H29N3O — CID 11406904

IUPAC1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1
InChIInChI=1S/C26H29N3O/c1-27-15-17-28(18-16-27)22-9-7-20(8-10-22)26-25-12-11-24(30)19-21(25)13-14-29(26)23-5-3-2-4-6-23/h2-12,19,26,30H,13-18H2,1H3
InChIKeyDGNQTZLLWXMKLT-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.30
Rot. Bonds3

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

1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 11406904) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID11406904
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1
InChIInChI=1S/C26H29N3O/c1-27-15-17-28(18-16-27)22-9-7-20(8-10-22)26-25-12-11-24(30)19-21(25)13-14-29(26)23-5-3-2-4-6-23/h2-12,19,26,30H,13-18H2,1H3
InChIKeyDGNQTZLLWXMKLT-UHFFFAOYSA-N
XLogP4.30
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.30
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-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol (CID 11406904) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol is CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is DGNQTZLLWXMKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-27-15-17-28(18-16-27)22-9-7-20(8-10-22)26-25-12-11-24(30)19-21(25)13-14-29(26)23-5-3-2-4-6-23/h2-12,19,26,30H,13-18H2,1H3.
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 399.54 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 11406904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).