(1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one

C28H39NO4 — CID 67685691

About (1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one

(1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one (PubChem CID 67685691) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is (1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 67685691
• Molecular Formula: C28H39NO4
• Molecular Weight: 453.62 g/mol
• Exact Mass: 453.29
• IUPAC Name: (1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one
• SMILES: COc1cc(/C=C2\CC[C@H]3[C@@H]4CC[C@H]5NC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(OC)c1OC
• InChI: InChI=1S/C28H39NO4/c1-27-12-10-21-19(7-9-24-28(21,2)13-11-25(30)29-24)20(27)8-6-18(27)14-17-15-22(31-3)26(33-5)23(16-17)32-4/h14-16,19-21,24H,6-13H2,1-5H3,(H,29,30)/b18-14+/t19-,20-,21-,24+,27+,28+/m0/s1
• InChIKey: RDKPRULJXNAQQP-RAKRLVRLSA-N
• XLogP: 5.62
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one?

The IUPAC name of (1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one (CID 67685691) is (1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one?

The canonical SMILES for (1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one is COc1cc(/C=C2\CC[C@H]3[C@@H]4CC[C@H]5NC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(OC)c1OC.

What is the InChIKey of (1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one?

The InChIKey is RDKPRULJXNAQQP-RAKRLVRLSA-N. The full InChI is InChI=1S/C28H39NO4/c1-27-12-10-21-19(7-9-24-28(21,2)13-11-25(30)29-24)20(27)8-6-18(27)14-17-15-22(31-3)26(33-5)23(16-17)32-4/h14-16,19-21,24H,6-13H2,1-5H3,(H,29,30)/b18-14+/t19-,20-,21-,24+,27+,28+/m0/s1.

What are the key properties of (1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one?

(1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one has a molecular weight of 453.62 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67685691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).