1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one

C19H27NO3 — CID 45380322

About 1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one

1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one (PubChem CID 45380322) has the molecular formula C19H27NO3 and a molecular weight of 329.50 g/mol. Its IUPAC name is 1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one.

Molecular Properties

• Compound Name: 1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
• PubChem CID: 45380322
• Molecular Formula: C19H27NO3
• Molecular Weight: 329.50 g/mol
• Exact Mass: 329.27
• IUPAC Name: 1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
• SMILES: [2H]C1([2H])C(=O)C([2H])(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])CN2CCc3cc(OC)c(OC)cc3C21
• InChI: InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/i1D3,2D3,7D2,10D2,12D,14D
• InChIKey: MKJIEFSOBYUXJB-NUPDUFBMSA-N
• XLogP: 3.24
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.50
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one?

The IUPAC name of 1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one (CID 45380322) is 1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one.

What is the SMILES notation for 1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one?

The canonical SMILES for 1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one is [2H]C1([2H])C(=O)C([2H])(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])CN2CCc3cc(OC)c(OC)cc3C21.

What is the InChIKey of 1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one?

The InChIKey is MKJIEFSOBYUXJB-NUPDUFBMSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/i1D3,2D3,7D2,10D2,12D,14D.

What are the key properties of 1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one?

1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one has a molecular weight of 329.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 45380322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).