4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one

C19H27NO3 — CID 45380370

IUPAC4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one
SMILES[2H]c1c(OC)c(OC)c([2H])c2c1C1([2H])CC(=O)C(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])N1C([2H])([2H])C2([2H])[2H]
InChIInChI=1S/C19H27NO3/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/h8-9,12,14,16H,5-7,10-11H2,1-4H3/i1D3,2D3,5D2,6D2,7D2,8D,9D,11D2,12D,16D
InChIKeyMKJIEFSOBYUXJB-AFLIDVMCSA-N
MW335.54 g/mol
LogP3.24
Rot. Bonds6

About 4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one

4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one (PubChem CID 45380370) has the molecular formula C19H27NO3 and a molecular weight of 335.54 g/mol. Its IUPAC name is 4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one
PubChem CID45380370
Molecular FormulaC19H27NO3
Molecular Weight335.54 g/mol
Exact Mass335.31
IUPAC Name4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one
SMILES[2H]c1c(OC)c(OC)c([2H])c2c1C1([2H])CC(=O)C(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])N1C([2H])([2H])C2([2H])[2H]
InChIInChI=1S/C19H27NO3/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/h8-9,12,14,16H,5-7,10-11H2,1-4H3/i1D3,2D3,5D2,6D2,7D2,8D,9D,11D2,12D,16D
InChIKeyMKJIEFSOBYUXJB-AFLIDVMCSA-N
XLogP3.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one with MolForge

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Related Compounds

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
4,4,6,6,7,7,8,11,11b-nonadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-1,3-dihydrobenzo[a]quinolizin-2-one
CID 45380436
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
4,4,6,6,7,7,8,11-octadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9-methoxy-10-(trideuteriomethoxy)-1,2,3,11b-tetrahydrobenzo[a]quinolizin-2-ol
CID 54764033
1,1,3,4,4,6,6,7,7,8,11,11b-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-one
CID 45380443
1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-2-deuteriooxy-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizine;bis(1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-ol);bis(1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol);1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)benzo[a]quinolizin-2-ol
CID 158729285
[1,1,2,3,4,4,6,6,7,7,8,11,11b-tridecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxybenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[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-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 159620412
1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-11bH-benzo[a]quinolizin-2-ol;bis(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);1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-ol;bis(1,1,2,3,4,4,6,6,7,7,8,11-dodecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-11bH-benzo[a]quinolizin-2-ol)
CID 158729304
[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[6,6,7,7,8,11,11b-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[2,6,6,7,7,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,4-dihydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 159620384
1,1,3,6,6,7,7,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-4H-benzo[a]quinolizin-2-one;6,6,7,7,11b-pentadeuterio-9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-3,4-dihydro-1H-benzo[a]quinolizin-2-one
CID 160684300
6,6,7,7,8,11,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-ol;bis(1,1,2,3,4,4,8,11,11b-nonadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-2-ol);bis(1,1,2,3,4,4,8,11,11b-nonadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9-methoxy-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizin-2-ol);1,1,2,3,4,4,8,11,11b-nonadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizin-2-ol
CID 158729299
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

Frequently Asked Questions

What is the IUPAC name of 4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one (CID 45380370) is 4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one is [2H]c1c(OC)c(OC)c([2H])c2c1C1([2H])CC(=O)C(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])N1C([2H])([2H])C2([2H])[2H].
What is the InChIKey of 4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is MKJIEFSOBYUXJB-AFLIDVMCSA-N. The full InChI is InChI=1S/C19H27NO3/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/h8-9,12,14,16H,5-7,10-11H2,1-4H3/i1D3,2D3,5D2,6D2,7D2,8D,9D,11D2,12D,16D.
What are the key properties of 4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one?
4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 335.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6,7,7,8,11,11b-nonadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 45380370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).