1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one

C39H56N2O6 — CID 160684300

About 1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one

1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one (PubChem CID 160684300) has the molecular formula C39H56N2O6 and a molecular weight of 670.01 g/mol. Its IUPAC name is 1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one.

Molecular Properties

• Compound Name: 1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one
• PubChem CID: 160684300
• Molecular Formula: C39H56N2O6
• Molecular Weight: 670.01 g/mol
• Exact Mass: 669.55
• IUPAC Name: 1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one
• SMILES: [2H]C1(CC(C)C)CN2C([2H])([2H])C([2H])([2H])c3cc(OC)c(OC)cc3C2([2H])C([2H])([2H])C1=O.[2H]C12CC(=O)C(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C)CN1C([2H])([2H])C([2H])([2H])c1cc(OC)c(OC)cc12
• InChI: InChI=1S/C20H29NO3.C19H27NO3/c1-5-13(2)8-15-12-21-7-6-14-9-19(23-3)20(24-4)10-16(14)17(21)11-18(15)22;1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h9-10,13,15,17H,5-8,11-12H2,1-4H3;8-9,12,14,16H,5-7,10-11H2,1-4H3/i2D3,5D2,6D2,7D2,8D2,13D,17D;5D2,6D2,10D2,14D,16D
• InChIKey: ROOAZZTXVYUGSQ-ZFGPNGKYSA-N
• XLogP: 6.87
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.01
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one?

The IUPAC name of 1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one (CID 160684300) is 1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one.

What is the SMILES notation for 1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one?

The canonical SMILES for 1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one is [2H]C1(CC(C)C)CN2C([2H])([2H])C([2H])([2H])c3cc(OC)c(OC)cc3C2([2H])C([2H])([2H])C1=O.[2H]C12CC(=O)C(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C)CN1C([2H])([2H])C([2H])([2H])c1cc(OC)c(OC)cc12.

What is the InChIKey of 1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one?

The InChIKey is ROOAZZTXVYUGSQ-ZFGPNGKYSA-N. The full InChI is InChI=1S/C20H29NO3.C19H27NO3/c1-5-13(2)8-15-12-21-7-6-14-9-19(23-3)20(24-4)10-16(14)17(21)11-18(15)22;1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h9-10,13,15,17H,5-8,11-12H2,1-4H3;8-9,12,14,16H,5-7,10-11H2,1-4H3/i2D3,5D2,6D2,7D2,8D2,13D,17D;5D2,6D2,10D2,14D,16D.

What are the key properties of 1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one?

1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one has a molecular weight of 670.01 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one is sourced from PubChem (CID 160684300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).