[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride

C49H82BCl3N4O9 — CID 159788824

About [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride

[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride (PubChem CID 159788824) has the molecular formula C49H82BCl3N4O9 and a molecular weight of 988.38 g/mol. Its IUPAC name is [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride.

Molecular Properties

• Compound Name: [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride
• PubChem CID: 159788824
• Molecular Formula: C49H82BCl3N4O9
• Molecular Weight: 988.38 g/mol
• Exact Mass: 986.52
• IUPAC Name: [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride
• SMILES: COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](NB(C)O)C(C)C)[C@H](CC(C)C)CN1CC2.Cl.Cl.Cl
• InChI: InChI=1S/C25H41BN2O5.C24H38N2O4.3ClH/c1-15(2)10-18-14-28-9-8-17-11-22(31-6)23(32-7)12-19(17)20(28)13-21(18)33-25(29)24(16(3)4)27-26(5)30;1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4;;;/h11-12,15-16,18,20-21,24,27,30H,8-10,13-14H2,1-7H3;10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;3*1H/t18-,20-,21-,24+;17-,19-,20-,23+;;;/m11.../s1
• InChIKey: IAUCXUFKMCSFGJ-MKGKGXMASA-N
• XLogP: 8.13
• TPSA: 154.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.38
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride?

The IUPAC name of [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride (CID 159788824) is [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride.

What is the SMILES notation for [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride?

The canonical SMILES for [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride is COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](NB(C)O)C(C)C)[C@H](CC(C)C)CN1CC2.Cl.Cl.Cl.

What is the InChIKey of [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride?

The InChIKey is IAUCXUFKMCSFGJ-MKGKGXMASA-N. The full InChI is InChI=1S/C25H41BN2O5.C24H38N2O4.3ClH/c1-15(2)10-18-14-28-9-8-17-11-22(31-6)23(32-7)12-19(17)20(28)13-21(18)33-25(29)24(16(3)4)27-26(5)30;1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4;;;/h11-12,15-16,18,20-21,24,27,30H,8-10,13-14H2,1-7H3;10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;3*1H/t18-,20-,21-,24+;17-,19-,20-,23+;;;/m11.../s1.

What are the key properties of [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride?

[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride has a molecular weight of 988.38 g/mol, XLogP of 8.13, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride is sourced from PubChem (CID 159788824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).