[1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

C24H38N2O4 — CID 118922744

IUPAC[1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
SMILES[2H]c1c2c(c([2H])c(OC)c1OC)C1([2H])N(CC2)C([2H])([2H])C([2H])(CC(C)C)C(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H]
InChIInChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17?,19?,20?,23-/m0/s1/i10D,11D,12D2,13D2,17D,19D
InChIKeyGEJDGVNQKABXKG-UMCIEGDKSA-N
MW426.63 g/mol
LogP3.56
Rot. Bonds7

About [1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

[1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 118922744) has the molecular formula C24H38N2O4 and a molecular weight of 426.63 g/mol. Its IUPAC name is [1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID118922744
Molecular FormulaC24H38N2O4
Molecular Weight426.63 g/mol
Exact Mass426.33
IUPAC Name[1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
SMILES[2H]c1c2c(c([2H])c(OC)c1OC)C1([2H])N(CC2)C([2H])([2H])C([2H])(CC(C)C)C(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H]
InChIInChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17?,19?,20?,23-/m0/s1/i10D,11D,12D2,13D2,17D,19D
InChIKeyGEJDGVNQKABXKG-UMCIEGDKSA-N
XLogP3.56
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

bis([1,1,3,4,4,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 159620426
[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 118922746
[1,1,3,4,4,8,11,11b-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate
CID 118922552
[8,11-dideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 118922769
[1,1,2,3,4,4-hexadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-7,11b-dihydro-6H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4-hexadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-7,11b-dihydro-6H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,3,4,4-pentadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 159620453
[6,6,7,7,8,11,11b-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-1,2,3,4-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 118922789
[1,1,2,3,4,4,11b-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate;[1,1,3,4,4,8,11-heptadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate;[1,1,3,4,4,8,11-heptadeuterio-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate
CID 163780019
[1,1,3,4,4,8,11-heptadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,8,11-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-7,11b-dihydro-6H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[1,1,2,3,4,4,8,11-octadeuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-7,11b-dihydro-6H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 159620406
[8,11,11b-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 118922713
[1,1,2,3,4,4,6,6,7,7,11b-undecadeuterio-9,10-dimethoxy-3-(2-methylpropyl)benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 118922734
[1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9-methoxy-3-(2-methylpropyl)-10-(trideuteriomethoxy)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate
CID 176768386
[1,1,3,4,4,6,6,7,7,8,11-undecadeuterio-9,10-dimethoxy-3-(2,3,4,4,4-pentadeuterio-3-methylbutan-2-yl)-2,11b-dihydrobenzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 159784765

Frequently Asked Questions

What is the IUPAC name of [1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 118922744) is [1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is [2H]c1c2c(c([2H])c(OC)c1OC)C1([2H])N(CC2)C([2H])([2H])C([2H])(CC(C)C)C(OC(=O)[C@@H](N)C(C)C)C1([2H])[2H].
What is the InChIKey of [1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is GEJDGVNQKABXKG-UMCIEGDKSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17?,19?,20?,23-/m0/s1/i10D,11D,12D2,13D2,17D,19D.
What are the key properties of [1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?
[1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 426.63 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,3,4,4,8,11,11b-octadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-2H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 118922744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).