ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C23H27NO7 — CID 121301617

IUPACethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OCC)c(OCC)cc1CC2COC(C)=O
InChIInChI=1S/C23H27NO7/c1-5-28-21-9-15-8-16(13-31-14(4)25)24-12-18(23(27)30-7-3)20(26)11-19(24)17(15)10-22(21)29-6-2/h9-12,16H,5-8,13H2,1-4H3
InChIKeySJKAZJHZPMIWIN-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.15
Rot. Bonds8

About ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 121301617) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID121301617
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Nameethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OCC)c(OCC)cc1CC2COC(C)=O
InChIInChI=1S/C23H27NO7/c1-5-28-21-9-15-8-16(13-31-14(4)25)24-12-18(23(27)30-7-3)20(26)11-19(24)17(15)10-22(21)29-6-2/h9-12,16H,5-8,13H2,1-4H3
InChIKeySJKAZJHZPMIWIN-UHFFFAOYSA-N
XLogP3.15
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate with MolForge

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Related Compounds

ethyl 9-(cyclopropylmethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118251972
ethyl 6-ethyl-9-hydroxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118251974
ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301642
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
10-chloro-9-ethoxy-6-ethyl-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285313
ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134425751
ethyl 6-tert-butyl-9-(4-hydroxybut-2-ynoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118252023
ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134224029
ethyl 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-(2,2,2-trifluoroethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301645
ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142613520
ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 150609901
ethyl 9-(5-acetamidopentoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118252044

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 121301617) is ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OCC)c(OCC)cc1CC2COC(C)=O.
What is the InChIKey of ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is SJKAZJHZPMIWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-5-28-21-9-15-8-16(13-31-14(4)25)24-12-18(23(27)30-7-3)20(26)11-19(24)17(15)10-22(21)29-6-2/h9-12,16H,5-8,13H2,1-4H3.
What are the key properties of ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 121301617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).