[1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

C72H114N6O12 — CID 159620412

About [1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

[1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 159620412) has the molecular formula C72H114N6O12 and a molecular weight of 1314.09 g/mol. Its IUPAC name is [1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 159620412
• Molecular Formula: C72H114N6O12
• Molecular Weight: 1314.09 g/mol
• Exact Mass: 1313.21
• IUPAC Name: [1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: [2H]c1c(OC)c(OC([2H])([2H])[2H])c([2H])c2c1C1N(C([2H])([2H])C2([2H])[2H])C([2H])([2H])C([2H])(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C([2H])(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H].[2H]c1c(OC)c(OC)c([2H])c2c1C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C([2H])(OC(=O)[C@@H](N)C(C)C)C([2H])([2H])C21[2H].[2H]c1c(OC)c(OC)c([2H])c2c1C1N(C([2H])([2H])C2([2H])[2H])C([2H])([2H])C([2H])(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C([2H])(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H]
• InChI: InChI=1S/3C24H38N2O4/c3*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/h3*10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t3*17?,19?,20?,23-/m000/s1/i1D3,7D2,8D2,9D2,10D,11D,12D2,13D2,14D,17D,19D,20D;1D3,5D3,7D2,8D2,9D2,10D,11D,12D2,13D2,14D,17D,20D;1D3,7D2,8D2,9D2,10D,11D,12D2,13D2,14D,17D,20D/t3*14?,17?,19?,20?,23-
• InChIKey: MNVAQMSZCHGMQB-HQPUEFGESA-N
• XLogP: 10.69
• TPSA: 222.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.09
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 159620412) is [1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is [2H]c1c(OC)c(OC([2H])([2H])[2H])c([2H])c2c1C1N(C([2H])([2H])C2([2H])[2H])C([2H])([2H])C([2H])(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C([2H])(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H].[2H]c1c(OC)c(OC)c([2H])c2c1C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C([2H])(OC(=O)[C@@H](N)C(C)C)C([2H])([2H])C21[2H].[2H]c1c(OC)c(OC)c([2H])c2c1C1N(C([2H])([2H])C2([2H])[2H])C([2H])([2H])C([2H])(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C([2H])(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H].

What is the InChIKey of [1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is MNVAQMSZCHGMQB-HQPUEFGESA-N. The full InChI is InChI=1S/3C24H38N2O4/c3*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/h3*10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t3*17?,19?,20?,23-/m000/s1/i1D3,7D2,8D2,9D2,10D,11D,12D2,13D2,14D,17D,19D,20D;1D3,5D3,7D2,8D2,9D2,10D,11D,12D2,13D2,14D,17D,20D;1D3,7D2,8D2,9D2,10D,11D,12D2,13D2,14D,17D,20D/t3*14?,17?,19?,20?,23-.

What are the key properties of [1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

[1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 1314.09 g/mol, XLogP of 10.69, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 159620412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).