[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

C74H118N6O12 — CID 158191360

About [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 158191360) has the molecular formula C74H118N6O12 and a molecular weight of 1292.84 g/mol. Its IUPAC name is [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 158191360
• Molecular Formula: C74H118N6O12
• Molecular Weight: 1292.84 g/mol
• Exact Mass: 1291.94
• IUPAC Name: [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: COc1cc2c(cc1OC)[C@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)(C)C)CN1CC2.[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1OC(=O)[C@@H](N)C(C)C.[2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)(C)C)CN1CC2
• InChI: InChI=1S/2C25H40N2O4.C24H38N2O4/c2*1-15(2)23(26)24(28)31-20-12-19-18-11-22(30-7)21(29-6)10-16(18)8-9-27(19)14-17(20)13-25(3,4)5;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/h2*10-11,15,17,19-20,23H,8-9,12-14,26H2,1-7H3;10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t3*17-,19-,20+,23+/m111/s1/i6D3;;1D3,9D2,14D/t2m;14?,17-,19-,20+,23+
• InChIKey: FZUHHFGVSVSYSU-HUXHMVBMSA-N
• XLogP: 11.47
• TPSA: 222.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.84
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 158191360) is [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is COc1cc2c(cc1OC)[C@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)(C)C)CN1CC2.[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1OC(=O)[C@@H](N)C(C)C.[2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)(C)C)CN1CC2.

What is the InChIKey of [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is FZUHHFGVSVSYSU-HUXHMVBMSA-N. The full InChI is InChI=1S/2C25H40N2O4.C24H38N2O4/c2*1-15(2)23(26)24(28)31-20-12-19-18-11-22(30-7)21(29-6)10-16(18)8-9-27(19)14-17(20)13-25(3,4)5;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/h2*10-11,15,17,19-20,23H,8-9,12-14,26H2,1-7H3;10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t3*17-,19-,20+,23+/m111/s1/i6D3;;1D3,9D2,14D/t2m;14?,17-,19-,20+,23+.

What are the key properties of [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 1292.84 g/mol, XLogP of 11.47, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 158191360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).