1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol

C19H29NO3 — CID 118858135

About 1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol

1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol (PubChem CID 118858135) has the molecular formula C19H29NO3 and a molecular weight of 339.57 g/mol. Its IUPAC name is 1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol.

Molecular Properties

• Compound Name: 1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol
• PubChem CID: 118858135
• Molecular Formula: C19H29NO3
• Molecular Weight: 339.57 g/mol
• Exact Mass: 339.34
• IUPAC Name: 1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol
• SMILES: [2H]C([2H])([2H])Oc1cc2c(cc1OC)C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C([2H])(O)C([2H])([2H])C21[2H]
• InChI: InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/i1D3,4D3,5D2,6D2,7D2,10D2,11D2,12D,14D,16D,17D
• InChIKey: WEQLWGNDNRARGE-APUYTYJKSA-N
• XLogP: 3.03
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol?

The IUPAC name of 1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol (CID 118858135) is 1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol.

What is the SMILES notation for 1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol?

The canonical SMILES for 1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol is [2H]C([2H])([2H])Oc1cc2c(cc1OC)C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C([2H])(O)C([2H])([2H])C21[2H].

What is the InChIKey of 1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol?

The InChIKey is WEQLWGNDNRARGE-APUYTYJKSA-N. The full InChI is InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/i1D3,4D3,5D2,6D2,7D2,10D2,11D2,12D,14D,16D,17D.

What are the key properties of 1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol?

1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol has a molecular weight of 339.57 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol is sourced from PubChem (CID 118858135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).