[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate

C31H42N2O4 — CID 140743836

About [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate

[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate (PubChem CID 140743836) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate
• PubChem CID: 140743836
• Molecular Formula: C31H42N2O4
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.31
• IUPAC Name: [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate
• SMILES: COc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)C3CN(Cc4ccccc4)C3)[C@H](CC(C)C)CN1CC2
• InChI: InChI=1S/C31H42N2O4/c1-21(2)12-24-19-33-11-10-23-14-29(35-3)30(36-4)15-27(23)28(33)13-25(24)20-37-31(34)26-17-32(18-26)16-22-8-6-5-7-9-22/h5-9,14-15,21,24-26,28H,10-13,16-20H2,1-4H3/t24-,25+,28-/m1/s1
• InChIKey: UVCZHMDBSWGNIV-CERRFVOPSA-N
• XLogP: 4.96
• TPSA: 51.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate (CID 140743836) is [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate.

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

The canonical SMILES for [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate is COc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)C3CN(Cc4ccccc4)C3)[C@H](CC(C)C)CN1CC2.

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

The InChIKey is UVCZHMDBSWGNIV-CERRFVOPSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-21(2)12-24-19-33-11-10-23-14-29(35-3)30(36-4)15-27(23)28(33)13-25(24)20-37-31(34)26-17-32(18-26)16-22-8-6-5-7-9-22/h5-9,14-15,21,24-26,28H,10-13,16-20H2,1-4H3/t24-,25+,28-/m1/s1.

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

[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate has a molecular weight of 506.69 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate is sourced from PubChem (CID 140743836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).