ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C28H39NO5 — CID 134425751

IUPACethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCCCCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)OCC)cn1C(C(C)(C)C)C2
InChIInChI=1S/C28H39NO5/c1-7-9-10-11-12-13-34-25-14-19-15-26(28(3,4)5)29-18-21(27(31)33-8-2)23(30)17-22(29)20(19)16-24(25)32-6/h14,16-18,26H,7-13,15H2,1-6H3
InChIKeyTZERZJCTFYCXAM-UHFFFAOYSA-N
MW469.62 g/mol
LogP6.19
Rot. Bonds10

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

ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 134425751) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID134425751
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Nameethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCCCCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)OCC)cn1C(C(C)(C)C)C2
InChIInChI=1S/C28H39NO5/c1-7-9-10-11-12-13-34-25-14-19-15-26(28(3,4)5)29-18-21(27(31)33-8-2)23(30)17-22(29)20(19)16-24(25)32-6/h14,16-18,26H,7-13,15H2,1-6H3
InChIKeyTZERZJCTFYCXAM-UHFFFAOYSA-N
XLogP6.19
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

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 9-(5-acetamidopentoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118252044
6-tert-butyl-9-heptoxy-10-methoxy-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 134425532
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 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
(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
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
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 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 (6S)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142624528
6-tert-butyl-10-methoxy-9-(3-methylsulfonylpropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251799

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 134425751) is ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCCCCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)OCC)cn1C(C(C)(C)C)C2.
What is the InChIKey of ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is TZERZJCTFYCXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5/c1-7-9-10-11-12-13-34-25-14-19-15-26(28(3,4)5)29-18-21(27(31)33-8-2)23(30)17-22(29)20(19)16-24(25)32-6/h14,16-18,26H,7-13,15H2,1-6H3.
What are the key properties of ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 469.62 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 134425751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).