4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol

C20H31NO3 — CID 58030528

About 4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol

4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 58030528) has the molecular formula C20H31NO3 and a molecular weight of 351.58 g/mol. Its IUPAC name is 4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

• Compound Name: 4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol
• PubChem CID: 58030528
• Molecular Formula: C20H31NO3
• Molecular Weight: 351.58 g/mol
• Exact Mass: 351.34
• IUPAC Name: 4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol
• SMILES: [2H]C([2H])([2H])Oc1cc2c(cc1OC)C([2H])([2H])C([2H])([2H])N1C2([2H])CC(O)C(C([2H])([2H])C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])C1([2H])[2H]
• InChI: InChI=1S/C20H31NO3/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/h8-9,14,16-17,22H,6-7,10-12H2,1-5H3/i1D3,2D3,5D3,6D2,7D2,11D2,12D2,16D
• InChIKey: QYIUGLDNEJATFW-QYRDOJRQSA-N
• XLogP: 3.42
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol?

The IUPAC name of 4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol (CID 58030528) is 4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol.

What is the SMILES notation for 4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol?

The canonical SMILES for 4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol is [2H]C([2H])([2H])Oc1cc2c(cc1OC)C([2H])([2H])C([2H])([2H])N1C2([2H])CC(O)C(C([2H])([2H])C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])C1([2H])[2H].

What is the InChIKey of 4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol?

The InChIKey is QYIUGLDNEJATFW-QYRDOJRQSA-N. The full InChI is InChI=1S/C20H31NO3/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/h8-9,14,16-17,22H,6-7,10-12H2,1-5H3/i1D3,2D3,5D3,6D2,7D2,11D2,12D2,16D.

What are the key properties of 4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol?

4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 351.58 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 58030528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).