(6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

C36H40BrN3O — CID 70118006

IUPAC(6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@@H](CN2C3CCC2CC(OC(c2ccccc2)c2ccccc2)C3)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIInChI=1S/C36H40BrN3O/c1-39-21-23(17-30-29-13-8-14-32-34(29)31(20-33(30)39)36(37)38-32)22-40-26-15-16-27(40)19-28(18-26)41-35(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,23,26-28,30,33,35,38H,15-22H2,1H3/t23-,26?,27?,28?,30+,33+/m0/s1
InChIKeyTZYAZPWKMPLXHT-JJTWXDGWSA-N
MW610.64 g/mol
LogP7.69
Rot. Bonds6

About (6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

(6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 70118006) has the molecular formula C36H40BrN3O and a molecular weight of 610.64 g/mol. Its IUPAC name is (6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID70118006
Molecular FormulaC36H40BrN3O
Molecular Weight610.64 g/mol
Exact Mass609.24
IUPAC Name(6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@@H](CN2C3CCC2CC(OC(c2ccccc2)c2ccccc2)C3)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIInChI=1S/C36H40BrN3O/c1-39-21-23(17-30-29-13-8-14-32-34(29)31(20-33(30)39)36(37)38-32)22-40-26-15-16-27(40)19-28(18-26)41-35(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,23,26-28,30,33,35,38H,15-22H2,1H3/t23-,26?,27?,28?,30+,33+/m0/s1
InChIKeyTZYAZPWKMPLXHT-JJTWXDGWSA-N
XLogP7.69
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aR,9S,10aR)-9-[2-(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 70118248
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azetidine-1-carboxylate
CID 70591508
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 70591704
(6aR)-9-(bromomethyl)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 54476679
3-(5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea
CID 13059859
1-[[(6aR,9R)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazolidine-2,4-dione
CID 70424433
[[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate
CID 88784199
(6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 3074808
2-[(6aR,9R)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 22812435
(6aR,9S,10aR)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-amine
CID 14277600
[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methyl carbonate
CID 70628113
(6aR,9S,10aR)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 70119202

Frequently Asked Questions

What is the IUPAC name of (6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (CID 70118006) is (6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is CN1C[C@@H](CN2C3CCC2CC(OC(c2ccccc2)c2ccccc2)C3)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21.
What is the InChIKey of (6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is TZYAZPWKMPLXHT-JJTWXDGWSA-N. The full InChI is InChI=1S/C36H40BrN3O/c1-39-21-23(17-30-29-13-8-14-32-34(29)31(20-33(30)39)36(37)38-32)22-40-26-15-16-27(40)19-28(18-26)41-35(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,23,26-28,30,33,35,38H,15-22H2,1H3/t23-,26?,27?,28?,30+,33+/m0/s1.
What are the key properties of (6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
(6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 610.64 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 70118006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).