(4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride

C29H42BrClN2O3 — CID 161396655

IUPAC(4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride
SMILESBr.CN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@@H]21.COc1c(C)ccc2c1CC[C@@H]1NCCC[C@H]21.Cl
InChIInChI=1S/C15H21NO.C14H19NO2.BrH.ClH/c1-10-5-6-11-12-4-3-9-16-14(12)8-7-13(11)15(10)17-2;1-15-8-2-3-10-9-5-7-13(16)14(17)11(9)4-6-12(10)15;;/h5-6,12,14,16H,3-4,7-9H2,1-2H3;5,7,10,12,16-17H,2-4,6,8H2,1H3;2*1H/t12-,14+;10-,12+;;/m11../s1
InChIKeyJQQVUJTWGCZEPG-VSZAWLTMSA-N
MW582.02 g/mol
LogP6.01
Rot. Bonds1

About (4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride

(4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride (PubChem CID 161396655) has the molecular formula C29H42BrClN2O3 and a molecular weight of 582.02 g/mol. Its IUPAC name is (4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride.

Molecular Properties

Compound Name(4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride
PubChem CID161396655
Molecular FormulaC29H42BrClN2O3
Molecular Weight582.02 g/mol
Exact Mass580.21
IUPAC Name(4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride
SMILESBr.CN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@@H]21.COc1c(C)ccc2c1CC[C@@H]1NCCC[C@H]21.Cl
InChIInChI=1S/C15H21NO.C14H19NO2.BrH.ClH/c1-10-5-6-11-12-4-3-9-16-14(12)8-7-13(11)15(10)17-2;1-15-8-2-3-10-9-5-7-13(16)14(17)11(9)4-6-12(10)15;;/h5-6,12,14,16H,3-4,7-9H2,1-2H3;5,7,10,12,16-17H,2-4,6,8H2,1H3;2*1H/t12-,14+;10-,12+;;/m11../s1
InChIKeyJQQVUJTWGCZEPG-VSZAWLTMSA-N
XLogP6.01
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.02
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride with MolForge

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Related Compounds

(3aR,9bR)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol;(3aR,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide;hydrochloride
CID 158534450
(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide
CID 66634113
(10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 123982998
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol
CID 66629451
(3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium
CID 162167921
3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 77155516
2-methoxy-3-methyl-6-piperidin-2-ylphenol
CID 84686849
(3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 66630060
(4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 66630752
(4aS,8aR)-5-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,5-naphthyridine
CID 54339853
(4aR,10aR)-6-methoxy-7-methyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline
CID 70268151
(4aS,10bR)-7,9-dimethoxy-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
CID 71412434

Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride?
The IUPAC name of (4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride (CID 161396655) is (4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride.
What is the SMILES notation for (4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride?
The canonical SMILES for (4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride is Br.CN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@@H]21.COc1c(C)ccc2c1CC[C@@H]1NCCC[C@H]21.Cl.
What is the InChIKey of (4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride?
The InChIKey is JQQVUJTWGCZEPG-VSZAWLTMSA-N. The full InChI is InChI=1S/C15H21NO.C14H19NO2.BrH.ClH/c1-10-5-6-11-12-4-3-9-16-14(12)8-7-13(11)15(10)17-2;1-15-8-2-3-10-9-5-7-13(16)14(17)11(9)4-6-12(10)15;;/h5-6,12,14,16H,3-4,7-9H2,1-2H3;5,7,10,12,16-17H,2-4,6,8H2,1H3;2*1H/t12-,14+;10-,12+;;/m11../s1.
What are the key properties of (4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride?
(4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride has a molecular weight of 582.02 g/mol, XLogP of 6.01, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride is sourced from PubChem (CID 161396655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).