methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate

C17H21NO5 — CID 15267630

IUPACmethyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12
InChIInChI=1S/C17H21NO5/c1-21-13-8-10-6-7-18-15(19)5-4-11(17(20)23-3)16(18)12(10)9-14(13)22-2/h8-9,11,16H,4-7H2,1-3H3/t11-,16+/m0/s1
InChIKeyVQGXISCWRBVXOC-MEDUHNTESA-N
MW319.36 g/mol
LogP1.71
Rot. Bonds3

About methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate

methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate (PubChem CID 15267630) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
PubChem CID15267630
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12
InChIInChI=1S/C17H21NO5/c1-21-13-8-10-6-7-18-15(19)5-4-11(17(20)23-3)16(18)12(10)9-14(13)22-2/h8-9,11,16H,4-7H2,1-3H3/t11-,16+/m0/s1
InChIKeyVQGXISCWRBVXOC-MEDUHNTESA-N
XLogP1.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate with MolForge

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Related Compounds

methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267626
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate
CID 102029199
11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606417
(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one
CID 10990303
9,10-dimethoxy-12-methyl-1,2,3,4,6,7,11b,12-octahydroisoquinolino[2,1-a]quinolin-13-one
CID 131880160
9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione
CID 24867671
ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 134932333
(1R,12S)-4,5-dimethoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraen-14-one
CID 7078071
(11bS)-9,10-dimethoxy-4-methyl-1,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 933599

Frequently Asked Questions

What is the IUPAC name of methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate?
The IUPAC name of methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate (CID 15267630) is methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate.
What is the SMILES notation for methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate?
The canonical SMILES for methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate is COC(=O)[C@H]1CCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12.
What is the InChIKey of methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate?
The InChIKey is VQGXISCWRBVXOC-MEDUHNTESA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-13-8-10-6-7-18-15(19)5-4-11(17(20)23-3)16(18)12(10)9-14(13)22-2/h8-9,11,16H,4-7H2,1-3H3/t11-,16+/m0/s1.
What are the key properties of methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate?
methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate is sourced from PubChem (CID 15267630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).