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

C28H33N3O — CID 11350836

IUPAC1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCCN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1C
InChIInChI=1S/C28H33N3O/c1-3-29-17-18-30(20-21(29)2)24-11-9-22(10-12-24)28-27-14-13-26(32)19-23(27)15-16-31(28)25-7-5-4-6-8-25/h4-14,19,21,28,32H,3,15-18,20H2,1-2H3
InChIKeyCQMHXNWJGFZDKE-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.07
Rot. Bonds4

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

1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 11350836) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID11350836
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCCN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1C
InChIInChI=1S/C28H33N3O/c1-3-29-17-18-30(20-21(29)2)24-11-9-22(10-12-24)28-27-14-13-26(32)19-23(27)15-16-31(28)25-7-5-4-6-8-25/h4-14,19,21,28,32H,3,15-18,20H2,1-2H3
InChIKeyCQMHXNWJGFZDKE-UHFFFAOYSA-N
XLogP5.07
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.07
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-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol (CID 11350836) is 1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol is CCN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1C.
What is the InChIKey of 1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is CQMHXNWJGFZDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O/c1-3-29-17-18-30(20-21(29)2)24-11-9-22(10-12-24)28-27-14-13-26(32)19-23(27)15-16-31(28)25-7-5-4-6-8-25/h4-14,19,21,28,32H,3,15-18,20H2,1-2H3.
What are the key properties of 1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 427.59 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 11350836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).