(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

C20H29NO3 — CID 158668747

IUPAC(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
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])N1[C@H]2C([2H])([2H])C(=O)[C@@]([2H])(CC(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C20H29NO3/c1-20(2,3)11-14-12-21-7-6-13-8-18(23-4)19(24-5)9-15(13)16(21)10-17(14)22/h8-9,14,16H,6-7,10-12H2,1-5H3/t14-,16-/m0/s1/i4D3,5D3,6D2,7D2,10D2,12D2,14D
InChIKeyXYALYQZFDHDDEI-KLRNOULFSA-N
MW346.55 g/mol
LogP3.63
Rot. Bonds5

About (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

(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 (PubChem CID 158668747) has the molecular formula C20H29NO3 and a molecular weight of 346.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158668747
Molecular FormulaC20H29NO3
Molecular Weight346.55 g/mol
Exact Mass346.31
IUPAC Name(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
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])N1[C@H]2C([2H])([2H])C(=O)[C@@]([2H])(CC(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C20H29NO3/c1-20(2,3)11-14-12-21-7-6-13-8-18(23-4)19(24-5)9-15(13)16(21)10-17(14)22/h8-9,14,16H,6-7,10-12H2,1-5H3/t14-,16-/m0/s1/i4D3,5D3,6D2,7D2,10D2,12D2,14D
InChIKeyXYALYQZFDHDDEI-KLRNOULFSA-N
XLogP3.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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
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
[1,1,3,4,4,6,6,7,7,11b-decadeuterio-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 157299691
1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-10-methoxy-9-(trideuteriomethoxy)-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 45380453
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
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
3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 146502958
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
1,1,3-trideuterio-3-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-9,10-dimethoxy-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 45380322
(3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 131635369

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])N1[C@H]2C([2H])([2H])C(=O)[C@@]([2H])(CC(C)(C)C)C1([2H])[2H].
What is the InChIKey of (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?
The InChIKey is XYALYQZFDHDDEI-KLRNOULFSA-N. The full InChI is InChI=1S/C20H29NO3/c1-20(2,3)11-14-12-21-7-6-13-8-18(23-4)19(24-5)9-15(13)16(21)10-17(14)22/h8-9,14,16H,6-7,10-12H2,1-5H3/t14-,16-/m0/s1/i4D3,5D3,6D2,7D2,10D2,12D2,14D.
What are the key properties of (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?
(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 has a molecular weight of 346.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158668747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).