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

C19H27NO3 — CID 45380340

IUPAC4,4,6,6,7,7,11b-heptadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one
SMILES[2H]C12CC(=O)C(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])c1cc(OC)c(OC)cc12
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/i1D3,2D3,5D2,6D2,7D2,11D2,12D,16D
InChIKeyMKJIEFSOBYUXJB-BZSHOQHPSA-N
MW333.53 g/mol
LogP3.24
Rot. Bonds6

About 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

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 (PubChem CID 45380340) has the molecular formula C19H27NO3 and a molecular weight of 333.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,6,6,7,7,11b-heptadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one
PubChem CID45380340
Molecular FormulaC19H27NO3
Molecular Weight333.53 g/mol
Exact Mass333.30
IUPAC Name4,4,6,6,7,7,11b-heptadeuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-1,3-dihydrobenzo[a]quinolizin-2-one
SMILES[2H]C12CC(=O)C(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])c1cc(OC)c(OC)cc12
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/i1D3,2D3,5D2,6D2,7D2,11D2,12D,16D
InChIKeyMKJIEFSOBYUXJB-BZSHOQHPSA-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 ≤ 500333.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
[1,1,2,3,4,4,6,6,7,7,11b-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)-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
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
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
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
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
[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 118922542
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C12CC(=O)C(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])c1cc(OC)c(OC)cc12.
What is the InChIKey of 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?
The InChIKey is MKJIEFSOBYUXJB-BZSHOQHPSA-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/i1D3,2D3,5D2,6D2,7D2,11D2,12D,16D.
What are the key properties of 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?
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 has a molecular weight of 333.53 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 4,4,6,6,7,7,11b-heptadeuterio-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 45380340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).