4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol)

C118H182N6O18 — CID 162239422

About 4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol)

4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol) (PubChem CID 162239422) has the molecular formula C118H182N6O18 and a molecular weight of 2057.29 g/mol. Its IUPAC name is 4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol).

Molecular Properties

• Compound Name: 4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol)
• PubChem CID: 162239422
• Molecular Formula: C118H182N6O18
• Molecular Weight: 2057.29 g/mol
• Exact Mass: 2055.88
• IUPAC Name: 4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol)
• SMILES: [2H]C([2H])([2H])C(C)(C([2H])([2H])[2H])C([2H])([2H])C1([2H])CN2C(c3cc(OC)c(OC)cc3C([2H])([2H])C2([2H])[2H])C([2H])([2H])C1([2H])O.[2H]C([2H])([2H])C(C)(C([2H])([2H])[2H])C([2H])([2H])C1([2H])CN2C(c3cc(OC)c(OC)cc3C([2H])([2H])C2([2H])[2H])C([2H])([2H])C1([2H])O.[2H]C([2H])([2H])Oc1cc2c(cc1OC)C([2H])([2H])C([2H])([2H])N1CC([2H])(C([2H])([2H])C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])(O)C([2H])([2H])C21.[2H]C([2H])([2H])Oc1cc2c(cc1OC)C([2H])([2H])C([2H])([2H])N1CC([2H])(C([2H])([2H])C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])(O)C([2H])([2H])C21.[2H]C([2H])([2H])Oc1cc2c(cc1OC)C([2H])([2H])C([2H])([2H])N1CC([2H])(CC(C)C)C([2H])(O)C([2H])([2H])C21.[2H]C12CC(O)C(CC(C)C)C([2H])([2H])N1CCc1cc(OC)c(OC)cc12
• InChI: InChI=1S/4C20H31NO3.2C19H29NO3/c4*1-20(2,3)11-14-12-21-7-6-13-8-18(23-4)19(24-5)9-15(13)16(21)10-17(14)22;2*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/h4*8-9,14,16-17,22H,6-7,10-12H2,1-5H3;2*8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/i2*1D3,2D3,5D3,6D2,7D2,10D2,11D2,14D,17D;2*1D3,2D3,6D2,7D2,10D2,11D2,14D,17D;4D3,5D2,6D2,10D2,14D,17D;11D2,16D
• InChIKey: ZWMQPOHGEQUJII-HWKGTDTESA-N
• XLogP: 19.74
• TPSA: 251.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2057.29
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol)?

The IUPAC name of 4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol) (CID 162239422) is 4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol).

What is the SMILES notation for 4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol)?

The canonical SMILES for 4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol) is [2H]C([2H])([2H])C(C)(C([2H])([2H])[2H])C([2H])([2H])C1([2H])CN2C(c3cc(OC)c(OC)cc3C([2H])([2H])C2([2H])[2H])C([2H])([2H])C1([2H])O.[2H]C([2H])([2H])C(C)(C([2H])([2H])[2H])C([2H])([2H])C1([2H])CN2C(c3cc(OC)c(OC)cc3C([2H])([2H])C2([2H])[2H])C([2H])([2H])C1([2H])O.[2H]C([2H])([2H])Oc1cc2c(cc1OC)C([2H])([2H])C([2H])([2H])N1CC([2H])(C([2H])([2H])C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])(O)C([2H])([2H])C21.[2H]C([2H])([2H])Oc1cc2c(cc1OC)C([2H])([2H])C([2H])([2H])N1CC([2H])(C([2H])([2H])C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])(O)C([2H])([2H])C21.[2H]C([2H])([2H])Oc1cc2c(cc1OC)C([2H])([2H])C([2H])([2H])N1CC([2H])(CC(C)C)C([2H])(O)C([2H])([2H])C21.[2H]C12CC(O)C(CC(C)C)C([2H])([2H])N1CCc1cc(OC)c(OC)cc12.

What is the InChIKey of 4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol)?

The InChIKey is ZWMQPOHGEQUJII-HWKGTDTESA-N. The full InChI is InChI=1S/4C20H31NO3.2C19H29NO3/c4*1-20(2,3)11-14-12-21-7-6-13-8-18(23-4)19(24-5)9-15(13)16(21)10-17(14)22;2*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/h4*8-9,14,16-17,22H,6-7,10-12H2,1-5H3;2*8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/i2*1D3,2D3,5D3,6D2,7D2,10D2,11D2,14D,17D;2*1D3,2D3,6D2,7D2,10D2,11D2,14D,17D;4D3,5D2,6D2,10D2,14D,17D;11D2,16D.

What are the key properties of 4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol)?

4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol) has a molecular weight of 2057.29 g/mol, XLogP of 19.74, 23 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol) is sourced from PubChem (CID 162239422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).