(2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol

C19H29NO3 — CID 122415230

About (2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol

(2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol (PubChem CID 122415230) has the molecular formula C19H29NO3 and a molecular weight of 324.48 g/mol. Its IUPAC name is (2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol.

Molecular Properties

• Compound Name: (2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol
• PubChem CID: 122415230
• Molecular Formula: C19H29NO3
• Molecular Weight: 324.48 g/mol
• Exact Mass: 324.25
• IUPAC Name: (2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol
• SMILES: [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/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/t14-,16-,17+/m0/s1/i5D2,6D2,17D
• InChIKey: WEQLWGNDNRARGE-JZTOTPSHSA-N
• XLogP: 3.03
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.48
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol (CID 122415230) is (2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol.

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

The canonical SMILES for (2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol is [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 (2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol?

The InChIKey is WEQLWGNDNRARGE-JZTOTPSHSA-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/t14-,16-,17+/m0/s1/i5D2,6D2,17D.

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

(2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol has a molecular weight of 324.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol is sourced from PubChem (CID 122415230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).