[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate

C24H36N2O5 — CID 129278972

IUPAC[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)C(N)C(C)C)[C@H](CC(C)C)CN1CC2=O
InChIInChI=1S/C24H36N2O5/c1-13(2)7-15-11-26-12-19(27)17-9-22(30-6)21(29-5)8-16(17)18(26)10-20(15)31-24(28)23(25)14(3)4/h8-9,13-15,18,20,23H,7,10-12,25H2,1-6H3/t15-,18-,20-,23?/m1/s1
InChIKeyLLDNCNDMEFJGAL-LVVZLONNSA-N
MW432.56 g/mol
LogP3.20
Rot. Bonds7

About [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate

[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate (PubChem CID 129278972) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate
PubChem CID129278972
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Name[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)C(N)C(C)C)[C@H](CC(C)C)CN1CC2=O
InChIInChI=1S/C24H36N2O5/c1-13(2)7-15-11-26-12-19(27)17-9-22(30-6)21(29-5)8-16(17)18(26)10-20(15)31-24(28)23(25)14(3)4/h8-9,13-15,18,20,23H,7,10-12,25H2,1-6H3/t15-,18-,20-,23?/m1/s1
InChIKeyLLDNCNDMEFJGAL-LVVZLONNSA-N
XLogP3.20
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate (CID 129278972) is [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate is COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)C(N)C(C)C)[C@H](CC(C)C)CN1CC2=O.
What is the InChIKey of [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate?
The InChIKey is LLDNCNDMEFJGAL-LVVZLONNSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-13(2)7-15-11-26-12-19(27)17-9-22(30-6)21(29-5)8-16(17)18(26)10-20(15)31-24(28)23(25)14(3)4/h8-9,13-15,18,20,23H,7,10-12,25H2,1-6H3/t15-,18-,20-,23?/m1/s1.
What are the key properties of [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate?
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate has a molecular weight of 432.56 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 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)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 129278972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).