8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol

C18H27NO3 — CID 122629868

About 8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol

8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol (PubChem CID 122629868) has the molecular formula C18H27NO3 and a molecular weight of 314.47 g/mol. Its IUPAC name is 8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol.

Molecular Properties

• Compound Name: 8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol
• PubChem CID: 122629868
• Molecular Formula: C18H27NO3
• Molecular Weight: 314.47 g/mol
• Exact Mass: 314.26
• IUPAC Name: 8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol
• SMILES: [2H]c1c(O)c(OC)c([2H])c2c1CCN1CC(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C(O)CC21[2H]
• InChI: InChI=1S/C18H27NO3/c1-11(2)6-13-10-19-5-4-12-7-17(21)18(22-3)8-14(12)15(19)9-16(13)20/h7-8,11,13,15-16,20-21H,4-6,9-10H2,1-3H3/i1D3,6D2,7D,8D,11D,15D
• InChIKey: NNGHNWCGIHBKHE-RVVADPNLSA-N
• XLogP: 2.73
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.47
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol?

The IUPAC name of 8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol (CID 122629868) is 8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol.

What is the SMILES notation for 8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol?

The canonical SMILES for 8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol is [2H]c1c(O)c(OC)c([2H])c2c1CCN1CC(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C(O)CC21[2H].

What is the InChIKey of 8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol?

The InChIKey is NNGHNWCGIHBKHE-RVVADPNLSA-N. The full InChI is InChI=1S/C18H27NO3/c1-11(2)6-13-10-19-5-4-12-7-17(21)18(22-3)8-14(12)15(19)9-16(13)20/h7-8,11,13,15-16,20-21H,4-6,9-10H2,1-3H3/i1D3,6D2,7D,8D,11D,15D.

What are the key properties of 8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol?

8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol has a molecular weight of 314.47 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine-2,9-diol is sourced from PubChem (CID 122629868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).