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

C24H38N2O4 — CID 118922697

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

[2,6,6,7,7,8,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 118922697) has the molecular formula C24H38N2O4 and a molecular weight of 434.68 g/mol. Its IUPAC name is [2,6,6,7,7,8,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [2,6,6,7,7,8,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 118922697
• Molecular Formula: C24H38N2O4
• Molecular Weight: 434.68 g/mol
• Exact Mass: 434.38
• IUPAC Name: [2,6,6,7,7,8,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: [2H]c1c(OC([2H])([2H])[2H])c(OC)cc2c1C([2H])([2H])C([2H])([2H])N1CC(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C([2H])(OC(=O)[C@@H](N)C(C)C)CC21[2H]
• InChI: InChI=1S/C24H38N2O4/c1-14(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/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17?,19?,20?,23-/m0/s1/i1D3,5D3,7D2,8D2,9D2,10D,14D,19D,20D/t14?,17?,19?,20?,23-
• InChIKey: GEJDGVNQKABXKG-IFTFJYBPSA-N
• XLogP: 3.56
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.68
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2,6,6,7,7,8,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 118922697) is [2,6,6,7,7,8,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

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

The canonical SMILES for [2,6,6,7,7,8,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is [2H]c1c(OC([2H])([2H])[2H])c(OC)cc2c1C([2H])([2H])C([2H])([2H])N1CC(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C([2H])(OC(=O)[C@@H](N)C(C)C)CC21[2H].

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

The InChIKey is GEJDGVNQKABXKG-IFTFJYBPSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-14(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/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17?,19?,20?,23-/m0/s1/i1D3,5D3,7D2,8D2,9D2,10D,14D,19D,20D/t14?,17?,19?,20?,23-.

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

[2,6,6,7,7,8,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 434.68 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6,6,7,7,8,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 118922697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).