[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

C72H114N6O12 — CID 159620384

About [6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 159620384) has the molecular formula C72H114N6O12 and a molecular weight of 1299.00 g/mol. Its IUPAC name is [6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 159620384
• Molecular Formula: C72H114N6O12
• Molecular Weight: 1299.00 g/mol
• Exact Mass: 1298.12
• IUPAC Name: [6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: [2H]c1c(OC)c(OC([2H])([2H])[2H])c([2H])c2c1C1([2H])CC(OC(=O)[C@@H](N)C(C)C)C(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN1C([2H])([2H])C2([2H])[2H].[2H]c1c(OC)c(OC)c([2H])c2c1C1([2H])CC(OC(=O)[C@@H](N)C(C)C)C(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN1C([2H])([2H])C2([2H])[2H].[2H]c1c(OC)c(OC)c([2H])c2c1C1([2H])CC([2H])(OC(=O)[C@@H](N)C(C)C)C(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN1C([2H])([2H])C2([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,14D,19D,20D;1D3,5D3,7D2,8D2,9D2,10D,11D,14D,19D;1D3,7D2,8D2,9D2,10D,11D,14D,19D/t3*14?,17?,19?,20?,23-
• InChIKey: MNVAQMSZCHGMQB-BECHUBFWSA-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	1299.00
LogP ≤ 5	10.69
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 [6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 159620384) is [6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

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

The canonical SMILES for [6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is [2H]c1c(OC)c(OC([2H])([2H])[2H])c([2H])c2c1C1([2H])CC(OC(=O)[C@@H](N)C(C)C)C(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN1C([2H])([2H])C2([2H])[2H].[2H]c1c(OC)c(OC)c([2H])c2c1C1([2H])CC(OC(=O)[C@@H](N)C(C)C)C(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN1C([2H])([2H])C2([2H])[2H].[2H]c1c(OC)c(OC)c([2H])c2c1C1([2H])CC([2H])(OC(=O)[C@@H](N)C(C)C)C(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN1C([2H])([2H])C2([2H])[2H].

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

The InChIKey is MNVAQMSZCHGMQB-BECHUBFWSA-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,14D,19D,20D;1D3,5D3,7D2,8D2,9D2,10D,11D,14D,19D;1D3,7D2,8D2,9D2,10D,11D,14D,19D/t3*14?,17?,19?,20?,23-.

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

[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 1299.00 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 [6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 159620384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).