(8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol

C25H24BrNO3 — CID 118001157

IUPAC(8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
SMILESCOc1ccc2c(c1)CCN1[C@H](c3ccccc3)c3c(O)c(OC)cc(Br)c3C[C@@H]21
InChIInChI=1S/C25H24BrNO3/c1-29-17-8-9-18-16(12-17)10-11-27-21(18)13-19-20(26)14-22(30-2)25(28)23(19)24(27)15-6-4-3-5-7-15/h3-9,12,14,21,24,28H,10-11,13H2,1-2H3/t21-,24+/m0/s1
InChIKeyJSHOHCAVXNYMBC-XUZZJYLKSA-N
MW466.38 g/mol
LogP5.42
Rot. Bonds3

About (8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol

(8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol (PubChem CID 118001157) has the molecular formula C25H24BrNO3 and a molecular weight of 466.38 g/mol. Its IUPAC name is (8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol.

Molecular Properties

Compound Name(8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
PubChem CID118001157
Molecular FormulaC25H24BrNO3
Molecular Weight466.38 g/mol
Exact Mass465.09
IUPAC Name(8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
SMILESCOc1ccc2c(c1)CCN1[C@H](c3ccccc3)c3c(O)c(OC)cc(Br)c3C[C@@H]21
InChIInChI=1S/C25H24BrNO3/c1-29-17-8-9-18-16(12-17)10-11-27-21(18)13-19-20(26)14-22(30-2)25(28)23(19)24(27)15-6-4-3-5-7-15/h3-9,12,14,21,24,28H,10-11,13H2,1-2H3/t21-,24+/m0/s1
InChIKeyJSHOHCAVXNYMBC-XUZZJYLKSA-N
XLogP5.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?
The IUPAC name of (8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol (CID 118001157) is (8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol.
What is the SMILES notation for (8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?
The canonical SMILES for (8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol is COc1ccc2c(c1)CCN1[C@H](c3ccccc3)c3c(O)c(OC)cc(Br)c3C[C@@H]21.
What is the InChIKey of (8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?
The InChIKey is JSHOHCAVXNYMBC-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H24BrNO3/c1-29-17-8-9-18-16(12-17)10-11-27-21(18)13-19-20(26)14-22(30-2)25(28)23(19)24(27)15-6-4-3-5-7-15/h3-9,12,14,21,24,28H,10-11,13H2,1-2H3/t21-,24+/m0/s1.
What are the key properties of (8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?
(8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol has a molecular weight of 466.38 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol is sourced from PubChem (CID 118001157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).