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

C25H23Br2NO3 — CID 118001612

IUPAC(8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
SMILESCOc1ccc2c(c1)CCN1[C@@H](c3ccccc3Br)c3c(O)c(OC)cc(Br)c3C[C@@H]21
InChIInChI=1S/C25H23Br2NO3/c1-30-15-7-8-16-14(11-15)9-10-28-21(16)12-18-20(27)13-22(31-2)25(29)23(18)24(28)17-5-3-4-6-19(17)26/h3-8,11,13,21,24,29H,9-10,12H2,1-2H3/t21-,24-/m0/s1
InChIKeyLUBBYYBCNUGPMU-URXFXBBRSA-N
MW545.27 g/mol
LogP6.18
Rot. Bonds3

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

(8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol (PubChem CID 118001612) has the molecular formula C25H23Br2NO3 and a molecular weight of 545.27 g/mol. Its IUPAC name is (8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol.

Molecular Properties

Compound Name(8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
PubChem CID118001612
Molecular FormulaC25H23Br2NO3
Molecular Weight545.27 g/mol
Exact Mass543.00
IUPAC Name(8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
SMILESCOc1ccc2c(c1)CCN1[C@@H](c3ccccc3Br)c3c(O)c(OC)cc(Br)c3C[C@@H]21
InChIInChI=1S/C25H23Br2NO3/c1-30-15-7-8-16-14(11-15)9-10-28-21(16)12-18-20(27)13-22(31-2)25(29)23(18)24(28)17-5-3-4-6-19(17)26/h3-8,11,13,21,24,29H,9-10,12H2,1-2H3/t21-,24-/m0/s1
InChIKeyLUBBYYBCNUGPMU-URXFXBBRSA-N
XLogP6.18
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.27
LogP ≤ 56.18
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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Related Compounds

(8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 118001157
(8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 118000362
(8S,13aS)-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol
CID 118001163
(8R,13aS)-3-methoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol
CID 118001155
(8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 118000341
(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane
CID 145042526
5-methoxy-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-16-one
CID 23262749
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 67568151
(8R,13aS)-3-methoxy-8-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 639024
9-methoxy-2,3,4,4a,6,7,11b,12,13,13a-decahydro-1H-isoquinolino[2,1-a]quinoline
CID 23261897
12-(4-fluorophenyl)-6,19-dimethoxy-18-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978790
12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978481

Frequently Asked Questions

What is the IUPAC name of (8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?
The IUPAC name of (8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol (CID 118001612) is (8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol.
What is the SMILES notation for (8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?
The canonical SMILES for (8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol is COc1ccc2c(c1)CCN1[C@@H](c3ccccc3Br)c3c(O)c(OC)cc(Br)c3C[C@@H]21.
What is the InChIKey of (8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?
The InChIKey is LUBBYYBCNUGPMU-URXFXBBRSA-N. The full InChI is InChI=1S/C25H23Br2NO3/c1-30-15-7-8-16-14(11-15)9-10-28-21(16)12-18-20(27)13-22(31-2)25(29)23(18)24(28)17-5-3-4-6-19(17)26/h3-8,11,13,21,24,29H,9-10,12H2,1-2H3/t21-,24-/m0/s1.
What are the key properties of (8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?
(8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol has a molecular weight of 545.27 g/mol, XLogP of 6.18, 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-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol is sourced from PubChem (CID 118001612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).