(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C29H37F3N2O2 — CID 67568210

IUPAC(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)NC(C)(c3ccccc3)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C29H37F3N2O2/c1-26-16-14-21-19(10-13-23-27(21,2)17-15-24(35)34(23)4)20(26)11-12-22(26)25(36)33-28(3,29(30,31)32)18-8-6-5-7-9-18/h5-9,15,17,19-23H,10-14,16H2,1-4H3,(H,33,36)/t19-,20-,21+,22?,23?,26-,27+,28?/m0/s1
InChIKeyISUHRLKHRFQHSD-LGALOPQJSA-N
MW502.62 g/mol
LogP5.84
Rot. Bonds3

About (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67568210) has the molecular formula C29H37F3N2O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID67568210
Molecular FormulaC29H37F3N2O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)NC(C)(c3ccccc3)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C29H37F3N2O2/c1-26-16-14-21-19(10-13-23-27(21,2)17-15-24(35)34(23)4)20(26)11-12-22(26)25(36)33-28(3,29(30,31)32)18-8-6-5-7-9-18/h5-9,15,17,19-23H,10-14,16H2,1-4H3,(H,33,36)/t19-,20-,21+,22?,23?,26-,27+,28?/m0/s1
InChIKeyISUHRLKHRFQHSD-LGALOPQJSA-N
XLogP5.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 67568210) is (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)NC(C)(c3ccccc3)C(F)(F)F)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is ISUHRLKHRFQHSD-LGALOPQJSA-N. The full InChI is InChI=1S/C29H37F3N2O2/c1-26-16-14-21-19(10-13-23-27(21,2)17-15-24(35)34(23)4)20(26)11-12-22(26)25(36)33-28(3,29(30,31)32)18-8-6-5-7-9-18/h5-9,15,17,19-23H,10-14,16H2,1-4H3,(H,33,36)/t19-,20-,21+,22?,23?,26-,27+,28?/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 67568210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).