methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate

C26H37F3N2O4 — CID 67688816

About methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate

methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate (PubChem CID 67688816) has the molecular formula C26H37F3N2O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate
• PubChem CID: 67688816
• Molecular Formula: C26H37F3N2O4
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.27
• IUPAC Name: methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate
• SMILES: COC(=O)C(CC(C)C(F)(F)F)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H37F3N2O4/c1-14(26(27,28)29)13-19(23(34)35-4)30-22(33)18-7-6-16-15-5-8-20-25(3,12-10-21(32)31-20)17(15)9-11-24(16,18)2/h10,12,14-20H,5-9,11,13H2,1-4H3,(H,30,33)(H,31,32)/t14?,15-,16-,17-,18+,19?,20+,24-,25+/m0/s1
• InChIKey: UZKJAPYELRCZHY-HJODNIAJSA-N
• XLogP: 4.15
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate?

The IUPAC name of methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate (CID 67688816) is methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate.

What is the SMILES notation for methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate?

The canonical SMILES for methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate is COC(=O)C(CC(C)C(F)(F)F)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate?

The InChIKey is UZKJAPYELRCZHY-HJODNIAJSA-N. The full InChI is InChI=1S/C26H37F3N2O4/c1-14(26(27,28)29)13-19(23(34)35-4)30-22(33)18-7-6-16-15-5-8-20-25(3,12-10-21(32)31-20)17(15)9-11-24(16,18)2/h10,12,14-20H,5-9,11,13H2,1-4H3,(H,30,33)(H,31,32)/t14?,15-,16-,17-,18+,19?,20+,24-,25+/m0/s1.

What are the key properties of methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate?

methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate has a molecular weight of 498.59 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(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-carbonyl]amino]-5,5,5-trifluoro-4-methylpentanoate is sourced from PubChem (CID 67688816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).