2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid

C24H38N2O4 — CID 129278930

IUPAC2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](CC(C)C(N)C(=O)O)[C@@H](CC(C)C)CN1CC2
InChIInChI=1S/C24H38N2O4/c1-14(2)8-18-13-26-7-6-16-11-21(29-4)22(30-5)12-19(16)20(26)10-17(18)9-15(3)23(25)24(27)28/h11-12,14-15,17-18,20,23H,6-10,13,25H2,1-5H3,(H,27,28)/t15?,17-,18+,20-,23?/m1/s1
InChIKeyBTYNKWYBSONQAO-SRFNVZNWSA-N
MW418.58 g/mol
LogP3.72
Rot. Bonds8

About 2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid

2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid (PubChem CID 129278930) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid
PubChem CID129278930
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](CC(C)C(N)C(=O)O)[C@@H](CC(C)C)CN1CC2
InChIInChI=1S/C24H38N2O4/c1-14(2)8-18-13-26-7-6-16-11-21(29-4)22(30-5)12-19(16)20(26)10-17(18)9-15(3)23(25)24(27)28/h11-12,14-15,17-18,20,23H,6-10,13,25H2,1-5H3,(H,27,28)/t15?,17-,18+,20-,23?/m1/s1
InChIKeyBTYNKWYBSONQAO-SRFNVZNWSA-N
XLogP3.72
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid with MolForge

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Related Compounds

[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl acetate
CID 153375131
(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
2-[[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]propanoic acid
CID 153375132
[(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;oxalic acid
CID 164888931
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
[(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
2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid
CID 122583915
4-[[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-4-oxobutanoic acid
CID 147052331
9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 148765656
4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid
CID 122583913
[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2-pyrrolidin-3-ylacetate
CID 140743832

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid?
The IUPAC name of 2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid (CID 129278930) is 2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid is COc1cc2c(cc1OC)[C@H]1C[C@@H](CC(C)C(N)C(=O)O)[C@@H](CC(C)C)CN1CC2.
What is the InChIKey of 2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid?
The InChIKey is BTYNKWYBSONQAO-SRFNVZNWSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-14(2)8-18-13-26-7-6-16-11-21(29-4)22(30-5)12-19(16)20(26)10-17(18)9-15(3)23(25)24(27)28/h11-12,14-15,17-18,20,23H,6-10,13,25H2,1-5H3,(H,27,28)/t15?,17-,18+,20-,23?/m1/s1.
What are the key properties of 2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid?
2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid has a molecular weight of 418.58 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 129278930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).