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

C72H114N6O12 — CID 159620426

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

bis([1,1,3,4,4,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 159620426) has the molecular formula C72H114N6O12 and a molecular weight of 1279.88 g/mol. Its IUPAC name is bis([1,1,3,4,4,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: bis([1,1,3,4,4,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 159620426
• Molecular Formula: C72H114N6O12
• Molecular Weight: 1279.88 g/mol
• Exact Mass: 1279.00
• IUPAC Name: bis([1,1,3,4,4,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: [2H]c1c2c(c([2H])c(OC)c1OC([2H])([2H])[2H])C1N(CC2)C([2H])([2H])C([2H])(CC(C)C)C(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H].[2H]c1c2c(c([2H])c(OC)c1OC)C1N(CC2)C([2H])([2H])C([2H])(CC(C)C)C(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H].[2H]c1c2c(c([2H])c(OC)c1OC)C1N(CC2)C([2H])([2H])C([2H])(CC(C)C)C(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/i5D3,10D,11D,12D2,13D2,17D;2*10D,11D,12D2,13D2,17D
• InChIKey: MNVAQMSZCHGMQB-KJTVZLQVSA-N
• XLogP: 10.69
• TPSA: 222.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.88
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 bis([1,1,3,4,4,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of bis([1,1,3,4,4,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 159620426) is bis([1,1,3,4,4,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

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

The canonical SMILES for bis([1,1,3,4,4,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is [2H]c1c2c(c([2H])c(OC)c1OC([2H])([2H])[2H])C1N(CC2)C([2H])([2H])C([2H])(CC(C)C)C(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H].[2H]c1c2c(c([2H])c(OC)c1OC)C1N(CC2)C([2H])([2H])C([2H])(CC(C)C)C(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H].[2H]c1c2c(c([2H])c(OC)c1OC)C1N(CC2)C([2H])([2H])C([2H])(CC(C)C)C(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H].

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

The InChIKey is MNVAQMSZCHGMQB-KJTVZLQVSA-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/i5D3,10D,11D,12D2,13D2,17D;2*10D,11D,12D2,13D2,17D.

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

bis([1,1,3,4,4,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 1279.88 g/mol, XLogP of 10.69, 22 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis([1,1,3,4,4,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 159620426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).