(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

C37H43N3O — CID 70118248

IUPAC(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
SMILESCN1C[C@H](CCN2C3CCC2CC(OC(c2ccccc2)c2ccccc2)C3)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C37H43N3O/c1-39-24-25(19-33-32-13-8-14-34-36(32)28(23-38-34)20-35(33)39)17-18-40-29-15-16-30(40)22-31(21-29)41-37(26-9-4-2-5-10-26)27-11-6-3-7-12-27/h2-14,23,25,29-31,33,35,37-38H,15-22,24H2,1H3/t25-,29?,30?,31?,33-,35-/m1/s1
InChIKeyHHUYFIXNNCSMQB-BUKHYWNESA-N
MW545.77 g/mol
LogP7.32
Rot. Bonds7

About (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

(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 (PubChem CID 70118248) has the molecular formula C37H43N3O and a molecular weight of 545.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70118248
Molecular FormulaC37H43N3O
Molecular Weight545.77 g/mol
Exact Mass545.34
IUPAC Name(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
SMILESCN1C[C@H](CCN2C3CCC2CC(OC(c2ccccc2)c2ccccc2)C3)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C37H43N3O/c1-39-24-25(19-33-32-13-8-14-34-36(32)28(23-38-34)20-35(33)39)17-18-40-29-15-16-30(40)22-31(21-29)41-37(26-9-4-2-5-10-26)27-11-6-3-7-12-27/h2-14,23,25,29-31,33,35,37-38H,15-22,24H2,1H3/t25-,29?,30?,31?,33-,35-/m1/s1
InChIKeyHHUYFIXNNCSMQB-BUKHYWNESA-N
XLogP7.32
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 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-[(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
(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
[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial
CID 90108117
2-[(9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 10364519
2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 24837813
1-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]pyrrole-2,5-diol
CID 57141057
(6aR,9R,10aR)-7-methyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;hydrochloride
CID 21154393
1-[2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl]-1,3-diazinane-2,4-dione
CID 10785133
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970
4-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-1-phenylpiperazine-2,6-dione
CID 10764993
(6aR,9R,10aR)-7-methyl-9-(tetrazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 10040940

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C[C@H](CCN2C3CCC2CC(OC(c2ccccc2)c2ccccc2)C3)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is HHUYFIXNNCSMQB-BUKHYWNESA-N. The full InChI is InChI=1S/C37H43N3O/c1-39-24-25(19-33-32-13-8-14-34-36(32)28(23-38-34)20-35(33)39)17-18-40-29-15-16-30(40)22-31(21-29)41-37(26-9-4-2-5-10-26)27-11-6-3-7-12-27/h2-14,23,25,29-31,33,35,37-38H,15-22,24H2,1H3/t25-,29?,30?,31?,33-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 545.77 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70118248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).