(3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

C19H27NO4 — CID 131635369

IUPAC(3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])[C@H]1CC(=O)[C@H](CC(C)(C)O)CN1CC2
InChIInChI=1S/C19H27NO4/c1-19(2,22)10-13-11-20-6-5-12-7-17(23-3)18(24-4)8-14(12)15(20)9-16(13)21/h7-8,13,15,22H,5-6,9-11H2,1-4H3/t13-,15-/m1/s1/i3D3,4D3
InChIKeyWSSKRNHJTRPOTQ-WXIDZIMUSA-N
MW339.46 g/mol
LogP2.35
Rot. Bonds6

About (3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

(3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (PubChem CID 131635369) has the molecular formula C19H27NO4 and a molecular weight of 339.46 g/mol. Its IUPAC name is (3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name(3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
PubChem CID131635369
Molecular FormulaC19H27NO4
Molecular Weight339.46 g/mol
Exact Mass339.23
IUPAC Name(3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])[C@H]1CC(=O)[C@H](CC(C)(C)O)CN1CC2
InChIInChI=1S/C19H27NO4/c1-19(2,22)10-13-11-20-6-5-12-7-17(23-3)18(24-4)8-14(12)15(20)9-16(13)21/h7-8,13,15,22H,5-6,9-11H2,1-4H3/t13-,15-/m1/s1/i3D3,4D3
InChIKeyWSSKRNHJTRPOTQ-WXIDZIMUSA-N
XLogP2.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one with MolForge

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Related Compounds

(3R,11bS)-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 73442841
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 146502958
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515
(3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 140537310
9,10-diethoxy-3-ethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 22753163
(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 156596413
(3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 70667437
(3S,11bS)-4,4,6,6,7,7-hexadeuterio-10-methoxy-3-(1,1,3,3,3-pentadeuterio-2-hydroxy-2-methylpropyl)-9-(trideuteriomethoxy)-3,11b-dihydro-1H-benzo[a]quinolizin-2-one
CID 162068798
tris((3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(1,1,3,3,3-pentadeuterio-2-hydroxy-2-methylpropyl)-7,11b-dihydro-6H-benzo[a]quinolizin-2-one);tetrakis((3S,11bS)-6,6,7,7-tetradeuterio-9,10-dimethoxy-3-(1,1,3,3,3-pentadeuterio-2-hydroxy-2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-one)
CID 161314891
9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;9-methoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-10-(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;1,1,3-trideuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one;1,1,3-trideuterio-9-methoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-10-(trideuteriomethoxy)-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 158907307

Frequently Asked Questions

What is the IUPAC name of (3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The IUPAC name of (3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (CID 131635369) is (3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for (3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The canonical SMILES for (3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is [2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])[C@H]1CC(=O)[C@H](CC(C)(C)O)CN1CC2.
What is the InChIKey of (3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The InChIKey is WSSKRNHJTRPOTQ-WXIDZIMUSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,22)10-13-11-20-6-5-12-7-17(23-3)18(24-4)8-14(12)15(20)9-16(13)21/h7-8,13,15,22H,5-6,9-11H2,1-4H3/t13-,15-/m1/s1/i3D3,4D3.
What are the key properties of (3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
(3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one has a molecular weight of 339.46 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 131635369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).