3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate

C28H39NO6S — CID 163215972

About 3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate

3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate (PubChem CID 163215972) has the molecular formula C28H39NO6S and a molecular weight of 517.69 g/mol. Its IUPAC name is 3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate
• PubChem CID: 163215972
• Molecular Formula: C28H39NO6S
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.25
• IUPAC Name: 3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate
• SMILES: COc1cc2c(cc1OCCCOS(=O)(=O)c1ccc(C)cc1)CCN1CC(CC(C)C)C(O)CC21
• InChI: InChI=1S/C28H39NO6S/c1-19(2)14-22-18-29-11-10-21-15-28(27(33-4)16-24(21)25(29)17-26(22)30)34-12-5-13-35-36(31,32)23-8-6-20(3)7-9-23/h6-9,15-16,19,22,25-26,30H,5,10-14,17-18H2,1-4H3
• InChIKey: BZEYBSIFHUGYRP-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate?

The IUPAC name of 3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate (CID 163215972) is 3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate.

What is the SMILES notation for 3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate?

The canonical SMILES for 3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate is COc1cc2c(cc1OCCCOS(=O)(=O)c1ccc(C)cc1)CCN1CC(CC(C)C)C(O)CC21.

What is the InChIKey of 3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate?

The InChIKey is BZEYBSIFHUGYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO6S/c1-19(2)14-22-18-29-11-10-21-15-28(27(33-4)16-24(21)25(29)17-26(22)30)34-12-5-13-35-36(31,32)23-8-6-20(3)7-9-23/h6-9,15-16,19,22,25-26,30H,5,10-14,17-18H2,1-4H3.

What are the key properties of 3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate?

3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate has a molecular weight of 517.69 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 163215972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).