(2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol

C19H29NO3 — CID 122415207

IUPAC(2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol
SMILES[2H]C1([2H])[C@@H](O)[C@@]([2H])(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN2[C@@H]1c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H]
InChIInChI=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/i1D3,5D2,6D2,7D2,10D2,12D,14D/t12?,14-,16-,17+
InChIKeyWEQLWGNDNRARGE-QFYGVSBZSA-N
MW332.52 g/mol
LogP3.03
Rot. Bonds5

About (2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol

(2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol (PubChem CID 122415207) has the molecular formula C19H29NO3 and a molecular weight of 332.52 g/mol. Its IUPAC name is (2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol
PubChem CID122415207
Molecular FormulaC19H29NO3
Molecular Weight332.52 g/mol
Exact Mass332.30
IUPAC Name(2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol
SMILES[2H]C1([2H])[C@@H](O)[C@@]([2H])(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN2[C@@H]1c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H]
InChIInChI=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/i1D3,5D2,6D2,7D2,10D2,12D,14D/t12?,14-,16-,17+
InChIKeyWEQLWGNDNRARGE-QFYGVSBZSA-N
XLogP3.03
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol with MolForge

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Related Compounds

1,1,2,3,4,4,6,6,7,7-decadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-ol
CID 118858140
(2R,3S,11bS)-4,4,6,6,7,7-hexadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,11b-tetrahydrobenzo[a]quinolizin-2-ol
CID 122415205
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
bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,6,6,7,7-pentadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,3,4,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-6,6,7,7-tetradeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)
CID 158729296
[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
4,4,6,6,7,7,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol
CID 118858137
1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-11bH-benzo[a]quinolizin-2-ol
CID 118858106
[1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 118922673
(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
4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol;bis(4,4,6,6,7,7,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3-dihydro-1H-benzo[a]quinolizin-2-ol);4,4,6,6,7,7,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol;bis(4,4,6,6,7,7,11b-heptadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol)
CID 158729252
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([1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate);[1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)benzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate
CID 163780033

Frequently Asked Questions

What is the IUPAC name of (2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol?
The IUPAC name of (2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol (CID 122415207) is (2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for (2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol?
The canonical SMILES for (2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol is [2H]C1([2H])[C@@H](O)[C@@]([2H])(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN2[C@@H]1c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].
What is the InChIKey of (2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol?
The InChIKey is WEQLWGNDNRARGE-QFYGVSBZSA-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/i1D3,5D2,6D2,7D2,10D2,12D,14D/t12?,14-,16-,17+.
What are the key properties of (2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol?
(2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol has a molecular weight of 332.52 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,11bS)-1,1,3,6,6,7,7-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-4,11b-dihydro-2H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 122415207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).