[2,6,6,7,7,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate

C24H38N2O4 — CID 118922632

About [2,6,6,7,7,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate

[2,6,6,7,7,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate (PubChem CID 118922632) has the molecular formula C24H38N2O4 and a molecular weight of 433.67 g/mol. Its IUPAC name is [2,6,6,7,7,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate.

Molecular Properties

• Compound Name: [2,6,6,7,7,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate
• PubChem CID: 118922632
• Molecular Formula: C24H38N2O4
• Molecular Weight: 433.67 g/mol
• Exact Mass: 433.38
• IUPAC Name: [2,6,6,7,7,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate
• SMILES: [2H]c1c(OC)c(OC)c([2H])c2c1C1CC([2H])(OC(=O)[C@]([2H])(N)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(CC(C)C)CN1C([2H])([2H])C2([2H])[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-/m1/s1/i3D3,4D3,7D2,8D2,10D,11D,15D,20D,23D
• InChIKey: GEJDGVNQKABXKG-PABQGJLESA-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	433.67
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2,6,6,7,7,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate?

The IUPAC name of [2,6,6,7,7,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate (CID 118922632) is [2,6,6,7,7,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate.

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

The canonical SMILES for [2,6,6,7,7,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate is [2H]c1c(OC)c(OC)c([2H])c2c1C1CC([2H])(OC(=O)[C@]([2H])(N)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(CC(C)C)CN1C([2H])([2H])C2([2H])[2H].

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

The InChIKey is GEJDGVNQKABXKG-PABQGJLESA-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-/m1/s1/i3D3,4D3,7D2,8D2,10D,11D,15D,20D,23D.

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

[2,6,6,7,7,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate has a molecular weight of 433.67 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 [2,6,6,7,7,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate is sourced from PubChem (CID 118922632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).