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)

C133H189N7O28 — CID 161314891

IUPACtris((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)
SMILES[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[C@H]1CN2[C@@H](CC1=O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[C@H]1CN2[C@@H](CC1=O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[C@H]1CN2[C@@H](CC1=O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[C@H]1CN2[C@@H](CC1=O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C1([2H])C(=O)[C@@]([2H])(C([2H])([2H])C(C)(O)C([2H])([2H])[2H])C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21.[2H]C1([2H])C(=O)[C@@]([2H])(C([2H])([2H])C(C)(O)C([2H])([2H])[2H])C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21.[2H]C1([2H])C(=O)[C@@]([2H])(C([2H])([2H])C(C)(O)C([2H])([2H])[2H])C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21
InChIInChI=1S/7C19H27NO4/c7*1-19(2,22)10-13-11-20-6-5-12-7-17(23-3)18(24-4)8-14(12)15(20)9-16(13)21/h7*7-8,13,15,22H,5-6,9-11H2,1-4H3/t7*13-,15-/m0000000/s1/i3*1D3,9D2,10D2,11D2,13D;4*1D3,5D2,6D2,10D2/t7*13-,15-,19?
InChIKeyVJJFVVMMEUGACB-WDOUHOJYSA-N
MW2400.40 g/mol
LogP16.47
Rot. Bonds35

About 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)

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) (PubChem CID 161314891) has the molecular formula C133H189N7O28 and a molecular weight of 2400.40 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Nametris((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)
PubChem CID161314891
Molecular FormulaC133H189N7O28
Molecular Weight2400.40 g/mol
Exact Mass2398.77
IUPAC Nametris((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)
SMILES[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[C@H]1CN2[C@@H](CC1=O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[C@H]1CN2[C@@H](CC1=O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[C@H]1CN2[C@@H](CC1=O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[C@H]1CN2[C@@H](CC1=O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C1([2H])C(=O)[C@@]([2H])(C([2H])([2H])C(C)(O)C([2H])([2H])[2H])C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21.[2H]C1([2H])C(=O)[C@@]([2H])(C([2H])([2H])C(C)(O)C([2H])([2H])[2H])C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21.[2H]C1([2H])C(=O)[C@@]([2H])(C([2H])([2H])C(C)(O)C([2H])([2H])[2H])C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21
InChIInChI=1S/7C19H27NO4/c7*1-19(2,22)10-13-11-20-6-5-12-7-17(23-3)18(24-4)8-14(12)15(20)9-16(13)21/h7*7-8,13,15,22H,5-6,9-11H2,1-4H3/t7*13-,15-/m0000000/s1/i3*1D3,9D2,10D2,11D2,13D;4*1D3,5D2,6D2,10D2/t7*13-,15-,19?
InChIKeyVJJFVVMMEUGACB-WDOUHOJYSA-N
XLogP16.47
TPSA413.00 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds35
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002400.40
LogP ≤ 516.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Analyze 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) 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
(3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 131635369
(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
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
9,10-dimethoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;9-methoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-10-(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;1,1,3-trideuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one;1,1,3-trideuterio-9-methoxy-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-10-(trideuteriomethoxy)-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 158907307
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
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515
1,1,3,4,4,6,6,7,7,11b-decadeuterio-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)benzo[a]quinolizin-2-one;1,1,3,4,4,6,6,7,7,11b-decadeuterio-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-9,10-bis(trideuteriomethoxy)benzo[a]quinolizin-2-one;8,11-dideuterio-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;8,11-dideuterio-3-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane;1,1,3,8,11-pentadeuterio-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-4,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 160952946
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
(3R,11bS)-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 73442841

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is [2H]C([2H])([2H])C(C)(O)C([2H])([2H])[C@H]1CN2[C@@H](CC1=O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[C@H]1CN2[C@@H](CC1=O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[C@H]1CN2[C@@H](CC1=O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C([2H])([2H])C(C)(O)C([2H])([2H])[C@H]1CN2[C@@H](CC1=O)c1cc(OC)c(OC)cc1C([2H])([2H])C2([2H])[2H].[2H]C1([2H])C(=O)[C@@]([2H])(C([2H])([2H])C(C)(O)C([2H])([2H])[2H])C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21.[2H]C1([2H])C(=O)[C@@]([2H])(C([2H])([2H])C(C)(O)C([2H])([2H])[2H])C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21.[2H]C1([2H])C(=O)[C@@]([2H])(C([2H])([2H])C(C)(O)C([2H])([2H])[2H])C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21.
What is the InChIKey of 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)?
The InChIKey is VJJFVVMMEUGACB-WDOUHOJYSA-N. The full InChI is InChI=1S/7C19H27NO4/c7*1-19(2,22)10-13-11-20-6-5-12-7-17(23-3)18(24-4)8-14(12)15(20)9-16(13)21/h7*7-8,13,15,22H,5-6,9-11H2,1-4H3/t7*13-,15-/m0000000/s1/i3*1D3,9D2,10D2,11D2,13D;4*1D3,5D2,6D2,10D2/t7*13-,15-,19?.
What are the key properties of 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)?
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) has a molecular weight of 2400.40 g/mol, XLogP of 16.47, 35 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 161314891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).