[(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate

C20H31N2O4P — CID 134417251

IUPAC[(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate
SMILESCOc1cc2c(cc1OC)C1C[C@@H](OC(=O)[C@@H](NP)C(C)C)CCN1CC2
InChIInChI=1S/C20H31N2O4P/c1-12(2)19(21-27)20(23)26-14-6-8-22-7-5-13-9-17(24-3)18(25-4)11-15(13)16(22)10-14/h9,11-12,14,16,19,21H,5-8,10,27H2,1-4H3/t14-,16?,19-/m0/s1
InChIKeyDJJLQZUYHOGNMA-SXUUOERCSA-N
MW394.45 g/mol
LogP2.71
Rot. Bonds6

About [(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate

[(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate (PubChem CID 134417251) has the molecular formula C20H31N2O4P and a molecular weight of 394.45 g/mol. Its IUPAC name is [(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate.

Molecular Properties

Compound Name[(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate
PubChem CID134417251
Molecular FormulaC20H31N2O4P
Molecular Weight394.45 g/mol
Exact Mass394.20
IUPAC Name[(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate
SMILESCOc1cc2c(cc1OC)C1C[C@@H](OC(=O)[C@@H](NP)C(C)C)CCN1CC2
InChIInChI=1S/C20H31N2O4P/c1-12(2)19(21-27)20(23)26-14-6-8-22-7-5-13-9-17(24-3)18(25-4)11-15(13)16(22)10-14/h9,11-12,14,16,19,21H,5-8,10,27H2,1-4H3/t14-,16?,19-/m0/s1
InChIKeyDJJLQZUYHOGNMA-SXUUOERCSA-N
XLogP2.71
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;dihydrochloride
CID 53464027
[(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
[(2R,11bS)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanamine
CID 71112848
[(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
[(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
N-(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-4-ethoxybenzamide
CID 12940225
[(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
N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide
CID 11302392
9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane
CID 143406478
[(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(2,2,2-trifluoroethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166010212
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate?
The IUPAC name of [(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate (CID 134417251) is [(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate.
What is the SMILES notation for [(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate?
The canonical SMILES for [(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate is COc1cc2c(cc1OC)C1C[C@@H](OC(=O)[C@@H](NP)C(C)C)CCN1CC2.
What is the InChIKey of [(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate?
The InChIKey is DJJLQZUYHOGNMA-SXUUOERCSA-N. The full InChI is InChI=1S/C20H31N2O4P/c1-12(2)19(21-27)20(23)26-14-6-8-22-7-5-13-9-17(24-3)18(25-4)11-15(13)16(22)10-14/h9,11-12,14,16,19,21H,5-8,10,27H2,1-4H3/t14-,16?,19-/m0/s1.
What are the key properties of [(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate?
[(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate has a molecular weight of 394.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3-methyl-2-(phosphanylamino)butanoate is sourced from PubChem (CID 134417251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).