[(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C29H46N2O6 — CID 155253340

About [(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 155253340) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is [(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 155253340
• Molecular Formula: C29H46N2O6
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.34
• IUPAC Name: [(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: COc1cc2c(cc1OC)[C@H]1CC(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(CC(C)C)CN1CC2
• InChI: InChI=1S/C29H46N2O6/c1-17(2)12-20-16-31-11-10-19-13-24(34-8)25(35-9)14-21(19)22(31)15-23(20)36-27(32)26(18(3)4)30-28(33)37-29(5,6)7/h13-14,17-18,20,22-23,26H,10-12,15-16H2,1-9H3,(H,30,33)/t20?,22-,23?,26?/m1/s1
• InChIKey: TXYMVANDPQOMEU-KJNQKLBASA-N
• XLogP: 5.13
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 155253340) is [(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

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

The canonical SMILES for [(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1cc2c(cc1OC)[C@H]1CC(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(CC(C)C)CN1CC2.

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

The InChIKey is TXYMVANDPQOMEU-KJNQKLBASA-N. The full InChI is InChI=1S/C29H46N2O6/c1-17(2)12-20-16-31-11-10-19-13-24(34-8)25(35-9)14-21(19)22(31)15-23(20)36-27(32)26(18(3)4)30-28(33)37-29(5,6)7/h13-14,17-18,20,22-23,26H,10-12,15-16H2,1-9H3,(H,30,33)/t20?,22-,23?,26?/m1/s1.

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

[(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 518.70 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 155253340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).