propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

C31H52N3O8P — CID 174938197

About propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (PubChem CID 174938197) has the molecular formula C31H52N3O8P and a molecular weight of 625.74 g/mol. Its IUPAC name is propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
• PubChem CID: 174938197
• Molecular Formula: C31H52N3O8P
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.35
• IUPAC Name: propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
• SMILES: COc1cc2c(cc1OC)[C@H]1CC(OP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)[C@H](CC(C)C)CN1CC2
• InChI: InChI=1S/C31H52N3O8P/c1-18(2)13-24-17-34-12-11-23-14-28(38-9)29(39-10)15-25(23)26(34)16-27(24)42-43(37,32-21(7)30(35)40-19(3)4)33-22(8)31(36)41-20(5)6/h14-15,18-22,24,26-27H,11-13,16-17H2,1-10H3,(H2,32,33,37)/t21?,22?,24-,26-,27?,43?/m1/s1
• InChIKey: QRSUENBSVCNZQK-HJPWSOKXSA-N
• XLogP: 5.02
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (CID 174938197) is propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is COc1cc2c(cc1OC)[C@H]1CC(OP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)[C@H](CC(C)C)CN1CC2.

What is the InChIKey of propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The InChIKey is QRSUENBSVCNZQK-HJPWSOKXSA-N. The full InChI is InChI=1S/C31H52N3O8P/c1-18(2)13-24-17-34-12-11-23-14-28(38-9)29(39-10)15-25(23)26(34)16-27(24)42-43(37,32-21(7)30(35)40-19(3)4)33-22(8)31(36)41-20(5)6/h14-15,18-22,24,26-27H,11-13,16-17H2,1-10H3,(H2,32,33,37)/t21?,22?,24-,26-,27?,43?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate has a molecular weight of 625.74 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 174938197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).