ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C26H33NO6 — CID 134224029

IUPACethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OC3CC(OC)C3)cc1CC2C(C)(C)C
InChIInChI=1S/C26H33NO6/c1-7-32-25(29)19-14-27-20(13-21(19)28)18-12-22(31-6)23(33-17-10-16(11-17)30-5)8-15(18)9-24(27)26(2,3)4/h8,12-14,16-17,24H,7,9-11H2,1-6H3
InChIKeyZALFBSHWXAAIPX-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.40
Rot. Bonds6

About ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 134224029) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID134224029
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Nameethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OC3CC(OC)C3)cc1CC2C(C)(C)C
InChIInChI=1S/C26H33NO6/c1-7-32-25(29)19-14-27-20(13-21(19)28)18-12-22(31-6)23(33-17-10-16(11-17)30-5)8-15(18)9-24(27)26(2,3)4/h8,12-14,16-17,24H,7,9-11H2,1-6H3
InChIKeyZALFBSHWXAAIPX-UHFFFAOYSA-N
XLogP4.40
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate with MolForge

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Related Compounds

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-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142613520
ethyl 9-(5-acetamidopentoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118252044
ethyl 6-tert-butyl-10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134224036
ethyl (6S)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142624528
ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 162152298
ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142401016
ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142613496
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
18-tert-butyl-6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid;ethyl 18-tert-butyl-6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 157075504
(6R)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;dihydrochloride
CID 161258201

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 134224029) is ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OC3CC(OC)C3)cc1CC2C(C)(C)C.
What is the InChIKey of ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is ZALFBSHWXAAIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-7-32-25(29)19-14-27-20(13-21(19)28)18-12-22(31-6)23(33-17-10-16(11-17)30-5)8-15(18)9-24(27)26(2,3)4/h8,12-14,16-17,24H,7,9-11H2,1-6H3.
What are the key properties of ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 455.55 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 134224029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).