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

C17H21NO5 — CID 102029199

IUPACmethyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@H]2CCCC(=O)N21
InChIInChI=1S/C17H21NO5/c1-21-14-8-10-7-13(17(20)23-3)18-12(5-4-6-16(18)19)11(10)9-15(14)22-2/h8-9,12-13H,4-7H2,1-3H3/t12-,13+/m1/s1
InChIKeyQAAXXDCIZQJXIR-OLZOCXBDSA-N
MW319.36 g/mol
LogP1.86
Rot. Bonds3

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

methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate (PubChem CID 102029199) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate
PubChem CID102029199
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@H]2CCCC(=O)N21
InChIInChI=1S/C17H21NO5/c1-21-14-8-10-7-13(17(20)23-3)18-12(5-4-6-16(18)19)11(10)9-15(14)22-2/h8-9,12-13H,4-7H2,1-3H3/t12-,13+/m1/s1
InChIKeyQAAXXDCIZQJXIR-OLZOCXBDSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267630
(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one
CID 10990303
(4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione
CID 15839373
(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922
(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
CID 11793456
methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate
CID 10776108
methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate
CID 168982403
methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate
CID 90766204
3,4-dimethoxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 45101397
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
(2R)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 101368184
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516

Frequently Asked Questions

What is the IUPAC name of methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate?
The IUPAC name of methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate (CID 102029199) is methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate.
What is the SMILES notation for methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate?
The canonical SMILES for methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate is COC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@H]2CCCC(=O)N21.
What is the InChIKey of methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate?
The InChIKey is QAAXXDCIZQJXIR-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-14-8-10-7-13(17(20)23-3)18-12(5-4-6-16(18)19)11(10)9-15(14)22-2/h8-9,12-13H,4-7H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate?
methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate is sourced from PubChem (CID 102029199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).