bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol

C96H147N5O15 — CID 159769040

About bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol

bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 159769040) has the molecular formula C96H147N5O15 and a molecular weight of 1670.61 g/mol. Its IUPAC name is bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

• Compound Name: bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol
• PubChem CID: 159769040
• Molecular Formula: C96H147N5O15
• Molecular Weight: 1670.61 g/mol
• Exact Mass: 1669.46
• IUPAC Name: bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol
• SMILES: [2H]c1c(OC([2H])([2H])[2H])c(OC)c([2H])c2c1C1CC(O)C(C([2H])([2H])C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])CN1C([2H])([2H])C2([2H])[2H].[2H]c1c(OC([2H])([2H])[2H])c(OC)c([2H])c2c1C1CC(O)C(CC(C)C)CN1C([2H])([2H])C2([2H])[2H].[2H]c1c(OC([2H])([2H])[2H])c(OC)c([2H])c2c1C1N(CC([2H])(CC(C)C)C([2H])(O)C1([2H])[2H])C([2H])([2H])C2([2H])[2H].[2H]c1c(OC)c(OC)c([2H])c2c1C1N(CC([2H])(CC(C)C)C([2H])(O)C1([2H])[2H])C([2H])([2H])C2([2H])[2H].[2H]c1c(OC)c(OC)c([2H])c2c1C1N(CC([2H])(CC(C)C)C([2H])(O)C1([2H])[2H])C([2H])([2H])C2([2H])[2H]
• InChI: InChI=1S/C20H31NO3.4C19H29NO3/c1-20(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;4*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/h8-9,14,16-17,22H,6-7,10-12H2,1-5H3;4*8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/i1D3,2D3,5D3,6D2,7D2,8D,9D,11D2;4D3,5D2,6D2,8D,9D,10D2,14D,17D;2*5D2,6D2,8D,9D,10D2,14D,17D;4D3,5D2,6D2,8D,9D
• InChIKey: NFWMICYAZCQMGV-AOXGZEJRSA-N
• XLogP: 15.54
• TPSA: 209.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.61
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol?

The IUPAC name of bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol (CID 159769040) is bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol.

What is the SMILES notation for bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol?

The canonical SMILES for bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol is [2H]c1c(OC([2H])([2H])[2H])c(OC)c([2H])c2c1C1CC(O)C(C([2H])([2H])C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])CN1C([2H])([2H])C2([2H])[2H].[2H]c1c(OC([2H])([2H])[2H])c(OC)c([2H])c2c1C1CC(O)C(CC(C)C)CN1C([2H])([2H])C2([2H])[2H].[2H]c1c(OC([2H])([2H])[2H])c(OC)c([2H])c2c1C1N(CC([2H])(CC(C)C)C([2H])(O)C1([2H])[2H])C([2H])([2H])C2([2H])[2H].[2H]c1c(OC)c(OC)c([2H])c2c1C1N(CC([2H])(CC(C)C)C([2H])(O)C1([2H])[2H])C([2H])([2H])C2([2H])[2H].[2H]c1c(OC)c(OC)c([2H])c2c1C1N(CC([2H])(CC(C)C)C([2H])(O)C1([2H])[2H])C([2H])([2H])C2([2H])[2H].

What is the InChIKey of bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol?

The InChIKey is NFWMICYAZCQMGV-AOXGZEJRSA-N. The full InChI is InChI=1S/C20H31NO3.4C19H29NO3/c1-20(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;4*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/h8-9,14,16-17,22H,6-7,10-12H2,1-5H3;4*8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/i1D3,2D3,5D3,6D2,7D2,8D,9D,11D2;4D3,5D2,6D2,8D,9D,10D2,14D,17D;2*5D2,6D2,8D,9D,10D2,14D,17D;4D3,5D2,6D2,8D,9D.

What are the key properties of bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol?

bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 1670.61 g/mol, XLogP of 15.54, 22 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1,2,3,6,6,7,7,8,11-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,6,6,7,7,8,11-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;6,6,7,7,8,11-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 159769040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).