[1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

C25H40N2O4 — CID 159784765

About [1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

[1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 159784765) has the molecular formula C25H40N2O4 and a molecular weight of 448.70 g/mol. Its IUPAC name is [1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 159784765
• Molecular Formula: C25H40N2O4
• Molecular Weight: 448.70 g/mol
• Exact Mass: 448.40
• IUPAC Name: [1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: [2H]c1c(OC)c(OC)c([2H])c2c1C1N(C([2H])([2H])C2([2H])[2H])C([2H])([2H])C([2H])(C([2H])(C)C([2H])(C)C([2H])([2H])[2H])C(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H]
• InChI: InChI=1S/C25H40N2O4/c1-14(2)16(5)19-13-27-9-8-17-10-22(29-6)23(30-7)11-18(17)20(27)12-21(19)31-25(28)24(26)15(3)4/h10-11,14-16,19-21,24H,8-9,12-13,26H2,1-7H3/t16?,19?,20?,21?,24-/m0/s1/i1D3,8D2,9D2,10D,11D,12D2,13D2,14D,16D,19D/t14?,16?,19?,20?,21?,24-
• InChIKey: XTXWWFGSTUIDQX-PDHIXZCLSA-N
• XLogP: 3.81
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.70
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 159784765) is [1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is [2H]c1c(OC)c(OC)c([2H])c2c1C1N(C([2H])([2H])C2([2H])[2H])C([2H])([2H])C([2H])(C([2H])(C)C([2H])(C)C([2H])([2H])[2H])C(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H].

What is the InChIKey of [1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is XTXWWFGSTUIDQX-PDHIXZCLSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-14(2)16(5)19-13-27-9-8-17-10-22(29-6)23(30-7)11-18(17)20(27)12-21(19)31-25(28)24(26)15(3)4/h10-11,14-16,19-21,24H,8-9,12-13,26H2,1-7H3/t16?,19?,20?,21?,24-/m0/s1/i1D3,8D2,9D2,10D,11D,12D2,13D2,14D,16D,19D/t14?,16?,19?,20?,21?,24-.

What are the key properties of [1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

[1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 448.70 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 159784765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).