[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

C25H40N2O4 — CID 158191361

IUPAC[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)(C)C)CN1CC2
InChIInChI=1S/C25H40N2O4/c1-15(2)23(26)24(28)31-20-12-19-18-11-22(30-7)21(29-6)10-16(18)8-9-27(19)14-17(20)13-25(3,4)5/h10-11,15,17,19-20,23H,8-9,12-14,26H2,1-7H3/t17-,19-,20+,23+/m1/s1/i6D3
InChIKeyZWJSRRWNCVZGLB-KATTYKNISA-N
MW435.62 g/mol
LogP3.95
Rot. Bonds7

About [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 158191361) has the molecular formula C25H40N2O4 and a molecular weight of 435.62 g/mol. Its IUPAC name is [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID158191361
Molecular FormulaC25H40N2O4
Molecular Weight435.62 g/mol
Exact Mass435.32
IUPAC Name[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)(C)C)CN1CC2
InChIInChI=1S/C25H40N2O4/c1-15(2)23(26)24(28)31-20-12-19-18-11-22(30-7)21(29-6)10-16(18)8-9-27(19)14-17(20)13-25(3,4)5/h10-11,15,17,19-20,23H,8-9,12-14,26H2,1-7H3/t17-,19-,20+,23+/m1/s1/i6D3
InChIKeyZWJSRRWNCVZGLB-KATTYKNISA-N
XLogP3.95
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;[(2S,3R,11bR)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 158191360
bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 159620409
[(2R,3R)-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 147623713
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;hydrobromide
CID 153404761
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;oxalic acid
CID 164888931
bis([9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate);[10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate
CID 163780016
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride
CID 159788824
[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
3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid
CID 129102622
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 175930511
[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
[(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155253340

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 158191361) is [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is [2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)(C)C)CN1CC2.
What is the InChIKey of [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is ZWJSRRWNCVZGLB-KATTYKNISA-N. The full InChI is InChI=1S/C25H40N2O4/c1-15(2)23(26)24(28)31-20-12-19-18-11-22(30-7)21(29-6)10-16(18)8-9-27(19)14-17(20)13-25(3,4)5/h10-11,15,17,19-20,23H,8-9,12-14,26H2,1-7H3/t17-,19-,20+,23+/m1/s1/i6D3.
What are the key properties of [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?
[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 435.62 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 158191361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).