(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one

C27H35F3NO+ — CID 87801034

IUPAC(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3[C@](C)(C=CC(=O)[N+]3(C)Cc3cccc(C(F)(F)F)c3)[C@H]1CC2
InChIInChI=1S/C27H35F3NO/c1-25-13-5-8-21(25)20-9-10-23-26(2,22(20)11-14-25)15-12-24(32)31(23,3)17-18-6-4-7-19(16-18)27(28,29)30/h4,6-7,12,15-16,20-23H,5,8-11,13-14,17H2,1-3H3/q+1/t20-,21-,22-,23+,25-,26+,31?/m0/s1
InChIKeyGVXHFIKHYXPKQS-UGFRDDBSSA-N
MW446.58 g/mol
LogP6.75
Rot. Bonds2

About (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one

(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one (PubChem CID 87801034) has the molecular formula C27H35F3NO+ and a molecular weight of 446.58 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one.

Molecular Properties

Compound Name(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one
PubChem CID87801034
Molecular FormulaC27H35F3NO+
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3[C@](C)(C=CC(=O)[N+]3(C)Cc3cccc(C(F)(F)F)c3)[C@H]1CC2
InChIInChI=1S/C27H35F3NO/c1-25-13-5-8-21(25)20-9-10-23-26(2,22(20)11-14-25)15-12-24(32)31(23,3)17-18-6-4-7-19(16-18)27(28,29)30/h4,6-7,12,15-16,20-23H,5,8-11,13-14,17H2,1-3H3/q+1/t20-,21-,22-,23+,25-,26+,31?/m0/s1
InChIKeyGVXHFIKHYXPKQS-UGFRDDBSSA-N
XLogP6.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one with MolForge

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Related Compounds

2-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]propanamide
CID 91383618
(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
CID 67597490
[[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate
CID 175255922
2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 91151954
(3aS,3bS,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 69302281
(3S)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[3.5]nonan-3-amine
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2,2-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentan-1-amine
CID 79865086
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 10238573
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diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
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CID 154246701
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57118598

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one?
The IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one (CID 87801034) is (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one.
What is the SMILES notation for (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one?
The canonical SMILES for (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one is C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3[C@](C)(C=CC(=O)[N+]3(C)Cc3cccc(C(F)(F)F)c3)[C@H]1CC2.
What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one?
The InChIKey is GVXHFIKHYXPKQS-UGFRDDBSSA-N. The full InChI is InChI=1S/C27H35F3NO/c1-25-13-5-8-21(25)20-9-10-23-26(2,22(20)11-14-25)15-12-24(32)31(23,3)17-18-6-4-7-19(16-18)27(28,29)30/h4,6-7,12,15-16,20-23H,5,8-11,13-14,17H2,1-3H3/q+1/t20-,21-,22-,23+,25-,26+,31?/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one?
(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one has a molecular weight of 446.58 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one is sourced from PubChem (CID 87801034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).