(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

C19H27NO4 — CID 162068798

IUPAC(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
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](C([2H])([2H])C(C)(O)C([2H])([2H])[2H])C([2H])([2H])N1C([2H])([2H])C2([2H])[2H]
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-/m0/s1/i1D3,3D3,5D2,6D2,10D2,11D2/t13-,15-,19?
InChIKeyWSSKRNHJTRPOTQ-CYWHRXGLSA-N
MW347.51 g/mol
LogP2.35
Rot. Bonds6

About (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

(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 (PubChem CID 162068798) has the molecular formula C19H27NO4 and a molecular weight of 347.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162068798
Molecular FormulaC19H27NO4
Molecular Weight347.51 g/mol
Exact Mass347.28
IUPAC Name(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
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](C([2H])([2H])C(C)(O)C([2H])([2H])[2H])C([2H])([2H])N1C([2H])([2H])C2([2H])[2H]
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-/m0/s1/i1D3,3D3,5D2,6D2,10D2,11D2/t13-,15-,19?
InChIKeyWSSKRNHJTRPOTQ-CYWHRXGLSA-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 ≤ 500347.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

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
1,1,2,3,4,4,6,6,7,7-decadeuterio-10-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-ol
CID 157189101
(3S,11bS)-1,1,3,4,4,6,6,7,7-nonadeuterio-3-(2,2-dimethylpropyl)-9,10-bis(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-one
CID 158668747
(3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 131635369
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
4,4,6,6,7,7,11b-heptadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one
CID 45380340
bis(1,1,2,3,4,4,6,6,7,7-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-11bH-benzo[a]quinolizin-2-ol);1,1,2,3,4,4,6,6,7,7-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-ol;4,4,6,6,7,7-hexadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-1,2,3,11b-tetrahydrobenzo[a]quinolizin-2-ol;4,4,6,6,7,7-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-1,2,3,11b-tetrahydrobenzo[a]quinolizin-2-ol;4,4,6,6,7,7-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-1,2,3,11b-tetrahydrobenzo[a]quinolizin-2-ol
CID 159606537
1,1,2,3,4,4,6,6,7,7-decadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-11bH-benzo[a]quinolizin-2-ol;1,1,2,3,4,4,6,6,7,7-decadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-ol;1,1,2,3,4,4,6,6,7,7-decadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-ol;4,4,6,6,7,7-hexadeuterio-10-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-9-(trideuteriomethoxy)-1,2,3,11b-tetrahydrobenzo[a]quinolizin-2-ol;4,4,6,6,7,7-hexadeuterio-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,2,3,11b-tetrahydrobenzo[a]quinolizin-2-ol;4,4,6,6,7,7-hexadeuterio-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-9,10-bis(trideuteriomethoxy)-1,2,3,11b-tetrahydrobenzo[a]quinolizin-2-ol
CID 159606551
1,1,2,3,6,6,7,7,11b-nonadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol;bis(4,4,6,6,7,7-hexadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis(4,4,6,6,7,7-hexadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-1,2,3,11b-tetrahydrobenzo[a]quinolizin-2-ol);4,4,6,6,7,7-hexadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-1,2,3,11b-tetrahydrobenzo[a]quinolizin-2-ol;4,4,6,6,7,7-hexadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-1,2,3,11b-tetrahydrobenzo[a]quinolizin-2-ol
CID 160666126
[1,1,3,4,4,6,6,7,7,11b-decadeuterio-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 157299691
1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4,11b-dihydrobenzo[a]quinolizin-2-ol;1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol;bis(6,6,7,7-tetradeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);6,6,7,7-tetradeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(6,6,7,7-tetradeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)
CID 160666117
[1,1,3,4,4,6,6,7,7-nonadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 118922676

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](C([2H])([2H])C(C)(O)C([2H])([2H])[2H])C([2H])([2H])N1C([2H])([2H])C2([2H])[2H].
What is the InChIKey of (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?
The InChIKey is WSSKRNHJTRPOTQ-CYWHRXGLSA-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-/m0/s1/i1D3,3D3,5D2,6D2,10D2,11D2/t13-,15-,19?.
What are the key properties of (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?
(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 has a molecular weight of 347.51 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 (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 is sourced from PubChem (CID 162068798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).