[(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-hydroxy-3-methylbutanoate

C24H38N2O5 — CID 133082445

IUPAC[(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-hydroxy-3-methylbutanoate
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)(C)O)[C@H](CC(C)C)CN1CC2
InChIInChI=1S/C24H38N2O5/c1-14(2)9-16-13-26-8-7-15-10-20(29-5)21(30-6)11-17(15)18(26)12-19(16)31-23(27)22(25)24(3,4)28/h10-11,14,16,18-19,22,28H,7-9,12-13,25H2,1-6H3/t16-,18-,19-,22-/m1/s1
InChIKeyRPHPRWCGGJGIHI-WGQQHEPDSA-N
MW434.58 g/mol
LogP2.68
Rot. Bonds7

About [(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-hydroxy-3-methylbutanoate

[(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-hydroxy-3-methylbutanoate (PubChem CID 133082445) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is [(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-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[(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-hydroxy-3-methylbutanoate
PubChem CID133082445
Molecular FormulaC24H38N2O5
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Name[(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-hydroxy-3-methylbutanoate
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)(C)O)[C@H](CC(C)C)CN1CC2
InChIInChI=1S/C24H38N2O5/c1-14(2)9-16-13-26-8-7-15-10-20(29-5)21(30-6)11-17(15)18(26)12-19(16)31-23(27)22(25)24(3,4)28/h10-11,14,16,18-19,22,28H,7-9,12-13,25H2,1-6H3/t16-,18-,19-,22-/m1/s1
InChIKeyRPHPRWCGGJGIHI-WGQQHEPDSA-N
XLogP2.68
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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-hydroxy-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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-hydroxy-3-methylbutanoate?
The IUPAC name of [(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-hydroxy-3-methylbutanoate (CID 133082445) is [(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-hydroxy-3-methylbutanoate.
What is the SMILES notation for [(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-hydroxy-3-methylbutanoate?
The canonical SMILES for [(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-hydroxy-3-methylbutanoate is COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)(C)O)[C@H](CC(C)C)CN1CC2.
What is the InChIKey of [(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-hydroxy-3-methylbutanoate?
The InChIKey is RPHPRWCGGJGIHI-WGQQHEPDSA-N. The full InChI is InChI=1S/C24H38N2O5/c1-14(2)9-16-13-26-8-7-15-10-20(29-5)21(30-6)11-17(15)18(26)12-19(16)31-23(27)22(25)24(3,4)28/h10-11,14,16,18-19,22,28H,7-9,12-13,25H2,1-6H3/t16-,18-,19-,22-/m1/s1.
What are the key properties of [(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-hydroxy-3-methylbutanoate?
[(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-hydroxy-3-methylbutanoate has a molecular weight of 434.58 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-hydroxy-3-methylbutanoate is sourced from PubChem (CID 133082445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).