1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol

C19H29NO3 — CID 155607913

IUPAC1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC)C1([2H])N(CC([2H])(CC(C)C)C([2H])(O)C1([2H])[2H])C([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/i3D3,5D2,6D2,10D2,14D,16D,17D
InChIKeyWEQLWGNDNRARGE-QVEGZEJTSA-N
MW331.52 g/mol
LogP3.03
Rot. Bonds5

About 1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol

1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol (PubChem CID 155607913) has the molecular formula C19H29NO3 and a molecular weight of 331.52 g/mol. Its IUPAC name is 1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol
PubChem CID155607913
Molecular FormulaC19H29NO3
Molecular Weight331.52 g/mol
Exact Mass331.29
IUPAC Name1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC)C1([2H])N(CC([2H])(CC(C)C)C([2H])(O)C1([2H])[2H])C([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/i3D3,5D2,6D2,10D2,14D,16D,17D
InChIKeyWEQLWGNDNRARGE-QVEGZEJTSA-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 ≤ 500331.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol with MolForge

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Related Compounds

1,1,2,3,11b-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-4H-benzo[a]quinolizin-2-ol
CID 58030445
1,1,2,3,4,4,11b-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizin-2-ol
CID 155607848
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
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
1,1,2,3,4,4,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,4,4,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,4,4,11b-heptadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizin-2-ol;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-ol
CID 159640912
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
1,1,2,3,4,4,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-2-ol;1,1,2,3,4,4,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizin-2-ol;1,1,2,3,4,4,11,11b-octadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizin-2-ol;bis(6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-ol);6,6,7,7,11b-pentadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-ol
CID 158729267
4,4,11b-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-benzo[a]quinolizin-2-ol;bis(1,1,2,3,6,6,7,7-octadeuterio-9,10-dimethoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-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(1,1,2,3,6,6,7,7-octadeuterio-9-methoxy-3-[1,1,3,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)propyl]-10-(trideuteriomethoxy)-4,11b-dihydrobenzo[a]quinolizin-2-ol)
CID 162239422
4,4,6,6,7,7,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3-dihydro-1H-benzo[a]quinolizin-2-ol
CID 58030538
(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
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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol?
The IUPAC name of 1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol (CID 155607913) is 1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for 1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol?
The canonical SMILES for 1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol is [2H]C([2H])([2H])Oc1cc2c(cc1OC)C1([2H])N(CC([2H])(CC(C)C)C([2H])(O)C1([2H])[2H])C([2H])([2H])C2([2H])[2H].
What is the InChIKey of 1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol?
The InChIKey is WEQLWGNDNRARGE-QVEGZEJTSA-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/i3D3,5D2,6D2,10D2,14D,16D,17D.
What are the key properties of 1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol?
1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol has a molecular weight of 331.52 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 1,1,2,3,6,6,7,7,11b-nonadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-4H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 155607913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).