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

C24H38N2O4 — CID 118922734

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

[1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-9,10-dimethoxy-3-(2-methylpropyl)benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 118922734) has the molecular formula C24H38N2O4 and a molecular weight of 429.65 g/mol. Its IUPAC name is [1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-9,10-dimethoxy-3-(2-methylpropyl)benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-9,10-dimethoxy-3-(2-methylpropyl)benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 118922734
• Molecular Formula: C24H38N2O4
• Molecular Weight: 429.65 g/mol
• Exact Mass: 429.35
• IUPAC Name: [1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-9,10-dimethoxy-3-(2-methylpropyl)benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: [2H]C1([2H])c2cc(OC)c(OC)cc2C2([2H])N(C1([2H])[2H])C([2H])([2H])C([2H])(CC(C)C)C([2H])(OC(=O)[C@@H](N)C(C)C)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-/m0/s1/i7D2,8D2,12D2,13D2,17D,19D,20D
• InChIKey: GEJDGVNQKABXKG-QNSHOPKXSA-N
• XLogP: 3.56
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-9,10-dimethoxy-3-(2-methylpropyl)benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 118922734) is [1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-9,10-dimethoxy-3-(2-methylpropyl)benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

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

The canonical SMILES for [1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-9,10-dimethoxy-3-(2-methylpropyl)benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is [2H]C1([2H])c2cc(OC)c(OC)cc2C2([2H])N(C1([2H])[2H])C([2H])([2H])C([2H])(CC(C)C)C([2H])(OC(=O)[C@@H](N)C(C)C)C2([2H])[2H].

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

The InChIKey is GEJDGVNQKABXKG-QNSHOPKXSA-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/i7D2,8D2,12D2,13D2,17D,19D,20D.

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

[1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-9,10-dimethoxy-3-(2-methylpropyl)benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 429.65 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-9,10-dimethoxy-3-(2-methylpropyl)benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 118922734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).