[8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

C24H38N2O4 — CID 118922713

About [8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

[8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 118922713) has the molecular formula C24H38N2O4 and a molecular weight of 427.63 g/mol. Its IUPAC name is [8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 118922713
• Molecular Formula: C24H38N2O4
• Molecular Weight: 427.63 g/mol
• Exact Mass: 427.34
• IUPAC Name: [8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: [2H]c1c2c(c([2H])c(OC)c1OC)C1([2H])CC(OC(=O)[C@@H](N)C(C)C)C(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN1CC2
• 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/i1D3,9D2,10D,11D,14D,19D/t14?,17?,19?,20?,23-
• InChIKey: GEJDGVNQKABXKG-AGKNNWOWSA-N
• XLogP: 3.56
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.63
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 118922713) is [8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is [2H]c1c2c(c([2H])c(OC)c1OC)C1([2H])CC(OC(=O)[C@@H](N)C(C)C)C(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN1CC2.

What is the InChIKey of [8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is GEJDGVNQKABXKG-AGKNNWOWSA-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/i1D3,9D2,10D,11D,14D,19D/t14?,17?,19?,20?,23-.

What are the key properties of [8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

[8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 427.63 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 118922713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).