ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate

C28H27NO3 — CID 142415945

IUPACethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESC=Cc1cc2c(cc1Cc1ccccc1)CC1(CCC1)n1cc(C(=O)OCC)c(=O)cc1-2
InChIInChI=1S/C28H27NO3/c1-3-20-15-23-22(14-21(20)13-19-9-6-5-7-10-19)17-28(11-8-12-28)29-18-24(27(31)32-4-2)26(30)16-25(23)29/h3,5-7,9-10,14-16,18H,1,4,8,11-13,17H2,2H3
InChIKeyXQJZOFNVNYGDBL-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.36
Rot. Bonds5

About ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate

ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (PubChem CID 142415945) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
PubChem CID142415945
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Nameethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESC=Cc1cc2c(cc1Cc1ccccc1)CC1(CCC1)n1cc(C(=O)OCC)c(=O)cc1-2
InChIInChI=1S/C28H27NO3/c1-3-20-15-23-22(14-21(20)13-19-9-6-5-7-10-19)17-28(11-8-12-28)29-18-24(27(31)32-4-2)26(30)16-25(23)29/h3,5-7,9-10,14-16,18H,1,4,8,11-13,17H2,2H3
InChIKeyXQJZOFNVNYGDBL-UHFFFAOYSA-N
XLogP5.36
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate with MolForge

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Related Compounds

10-(4-Fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139336334
fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415723
ethyl 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415761
ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415810
ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate
CID 142415908
ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate
CID 142415944
ethyl 6-(2-benzylphenyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134914051
Ethyl 9,10-difluoro-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 11427146
ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate
CID 6139886
ethyl (6S)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 11737655
Methyl 1-ethyl-6-naphthalen-2-yl-4-oxopyridine-3-carboxylate
CID 12831231
ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate
CID 58157212

Frequently Asked Questions

What is the IUPAC name of ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The IUPAC name of ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (CID 142415945) is ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.
What is the SMILES notation for ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The canonical SMILES for ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is C=Cc1cc2c(cc1Cc1ccccc1)CC1(CCC1)n1cc(C(=O)OCC)c(=O)cc1-2.
What is the InChIKey of ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The InChIKey is XQJZOFNVNYGDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-3-20-15-23-22(14-21(20)13-19-9-6-5-7-10-19)17-28(11-8-12-28)29-18-24(27(31)32-4-2)26(30)16-25(23)29/h3,5-7,9-10,14-16,18H,1,4,8,11-13,17H2,2H3.
What are the key properties of ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is sourced from PubChem (CID 142415945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).