(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

C26H30F3N3O4 — CID 15819011

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC[C@@H]12
InChIInChI=1S/C26H30F3N3O4/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(33)31-21)16(24)5-6-18(24)23(34)30-14-3-7-20(32(35)36)19(13-14)26(27,28)29/h3,7,10,12-13,15-18,21H,4-6,8-9,11H2,1-2H3,(H,30,34)(H,31,33)/t15-,16-,17-,18+,21+,24-,25+/m0/s1
InChIKeyAAKFAAQLGJUQMM-HEVGNLSTSA-N
MW505.54 g/mol
LogP5.47
Rot. Bonds3

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 15819011) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID15819011
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC[C@@H]12
InChIInChI=1S/C26H30F3N3O4/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(33)31-21)16(24)5-6-18(24)23(34)30-14-3-7-20(32(35)36)19(13-14)26(27,28)29/h3,7,10,12-13,15-18,21H,4-6,8-9,11H2,1-2H3,(H,30,34)(H,31,33)/t15-,16-,17-,18+,21+,24-,25+/m0/s1
InChIKeyAAKFAAQLGJUQMM-HEVGNLSTSA-N
XLogP5.47
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide with MolForge

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Related Compounds

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 46781440
(1S,5aR,9aR,11aS)-9a,11a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;(1S,5aR,9aR,11aS)-9a,11a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 157218680
(3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 57144437
methyl 2-[[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylpropanoate
CID 18632996
methyl 2-[[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylpropanoate
CID 67894455
(1R,3aR,3bR,5aR,9aR,9bR,11aR)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxobutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67688804
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,N,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 154584899
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 66800691
(3aS,3bS,9aR,9bR,11aS)-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69354476
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 11002070
(3aS,3bS,9aR,9bR,11aS)-N-(1-bicyclo[2.2.1]heptanyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 57010953
(3aS,3bS,9aR,9bR,11aS)-1-(cyclobutanecarbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57117475

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 15819011) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC[C@@H]12.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is AAKFAAQLGJUQMM-HEVGNLSTSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(33)31-21)16(24)5-6-18(24)23(34)30-14-3-7-20(32(35)36)19(13-14)26(27,28)29/h3,7,10,12-13,15-18,21H,4-6,8-9,11H2,1-2H3,(H,30,34)(H,31,33)/t15-,16-,17-,18+,21+,24-,25+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 505.54 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 15819011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).