[(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C29H36F3NO5 — CID 70898250

About [(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 70898250) has the molecular formula C29H36F3NO5 and a molecular weight of 535.60 g/mol. Its IUPAC name is [(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 70898250
• Molecular Formula: C29H36F3NO5
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.25
• IUPAC Name: [(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: COc1cc2c(cc1OC)[C@H]1C[C@H](OC(=O)C(OC)(c3ccccc3)C(F)(F)F)[C@@H](CC(C)C)CN1CC2
• InChI: InChI=1S/C29H36F3NO5/c1-18(2)13-20-17-33-12-11-19-14-25(35-3)26(36-4)15-22(19)23(33)16-24(20)38-27(34)28(37-5,29(30,31)32)21-9-7-6-8-10-21/h6-10,14-15,18,20,23-24H,11-13,16-17H2,1-5H3/t20-,23+,24-,28?/m0/s1
• InChIKey: WJPXQFYSZWVCHV-YMINBMFYSA-N
• XLogP: 5.68
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 70898250) is [(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COc1cc2c(cc1OC)[C@H]1C[C@H](OC(=O)C(OC)(c3ccccc3)C(F)(F)F)[C@@H](CC(C)C)CN1CC2.

What is the InChIKey of [(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is WJPXQFYSZWVCHV-YMINBMFYSA-N. The full InChI is InChI=1S/C29H36F3NO5/c1-18(2)13-20-17-33-12-11-19-14-25(35-3)26(36-4)15-22(19)23(33)16-24(20)38-27(34)28(37-5,29(30,31)32)21-9-7-6-8-10-21/h6-10,14-15,18,20,23-24H,11-13,16-17H2,1-5H3/t20-,23+,24-,28?/m0/s1.

What are the key properties of [(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 535.60 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 70898250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).