bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)

C114H174N6O18 — CID 158729296

About bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)

bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol) (PubChem CID 158729296) has the molecular formula C114H174N6O18 and a molecular weight of 1968.99 g/mol. Its IUPAC name is bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol).

Molecular Properties

• Compound Name: bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)
• PubChem CID: 158729296
• Molecular Formula: C114H174N6O18
• Molecular Weight: 1968.99 g/mol
• Exact Mass: 1967.61
• IUPAC Name: bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)
• SMILES: [2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@H]1CN2[C@@H](C[C@@]1([2H])O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@H]1CN2[C@@H](C[C@@]1([2H])O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@H]1CN2[C@@H](C[C@H]1O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@H]1CN2[C@@H](C[C@H]1O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C1([2H])c2cc(OC)c(OC)cc2[C@@H]2C[C@@]([2H])(O)[C@@H](CC(C)C)CN2C1([2H])[2H].[2H]C1([2H])c2cc(OC)c(OC)cc2[C@@H]2C[C@@]([2H])(O)[C@@H](CC(C)C)CN2C1([2H])[2H]
• InChI: InChI=1S/6C19H29NO3/c6*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/h6*8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t6*14-,16-,17+/m000000/s1/i2*1D3,5D2,6D2,7D2,12D,17D;2*1D3,5D2,6D2,7D2,12D;2*5D2,6D2,17D/t4*12?,14-,16-,17+;2m
• InChIKey: IKWVMIDAVYSZFJ-UXPVARRJSA-N
• XLogP: 18.18
• TPSA: 251.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1968.99
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)?

The IUPAC name of bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol) (CID 158729296) is bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol).

What is the SMILES notation for bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)?

The canonical SMILES for bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol) is [2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@H]1CN2[C@@H](C[C@@]1([2H])O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@H]1CN2[C@@H](C[C@@]1([2H])O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@H]1CN2[C@@H](C[C@H]1O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@H]1CN2[C@@H](C[C@H]1O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C1([2H])c2cc(OC)c(OC)cc2[C@@H]2C[C@@]([2H])(O)[C@@H](CC(C)C)CN2C1([2H])[2H].[2H]C1([2H])c2cc(OC)c(OC)cc2[C@@H]2C[C@@]([2H])(O)[C@@H](CC(C)C)CN2C1([2H])[2H].

What is the InChIKey of bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)?

The InChIKey is IKWVMIDAVYSZFJ-UXPVARRJSA-N. The full InChI is InChI=1S/6C19H29NO3/c6*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/h6*8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t6*14-,16-,17+/m000000/s1/i2*1D3,5D2,6D2,7D2,12D,17D;2*1D3,5D2,6D2,7D2,12D;2*5D2,6D2,17D/t4*12?,14-,16-,17+;2m.

What are the key properties of bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)?

bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol) has a molecular weight of 1968.99 g/mol, XLogP of 18.18, 28 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol) is sourced from PubChem (CID 158729296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).