dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate

C21H18N2O6 — CID 122207365

IUPACdimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)CC1(Cc3ccc(C(=O)OC)cc3NC1=O)C(=O)N2
InChIInChI=1S/C21H18N2O6/c1-28-17(24)11-5-6-15-14(7-11)10-21(19(26)22-15)9-13-4-3-12(18(25)29-2)8-16(13)23-20(21)27/h3-8H,9-10H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyFHWKJIYQYWAIIR-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.94
Rot. Bonds2

About dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate

dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate (PubChem CID 122207365) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate
PubChem CID122207365
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Namedimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)CC1(Cc3ccc(C(=O)OC)cc3NC1=O)C(=O)N2
InChIInChI=1S/C21H18N2O6/c1-28-17(24)11-5-6-15-14(7-11)10-21(19(26)22-15)9-13-4-3-12(18(25)29-2)8-16(13)23-20(21)27/h3-8H,9-10H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyFHWKJIYQYWAIIR-UHFFFAOYSA-N
XLogP1.94
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
methyl (2S)-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-5-carboxylate
CID 138742539
2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid
CID 175093374
methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate
CID 68658424
methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
CID 122619725
methyl 4-chloro-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]benzoate
CID 110700432
methyl 2-methoxy-2,3-dihydro-1H-indole-6-carboxylate
CID 91608162
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098940
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
CID 115100203
methyl 4-oxo-5,10-dihydropyrazolo[5,1-c][1,4]benzodiazepine-7-carboxylate
CID 118482054

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate?
The IUPAC name of dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate (CID 122207365) is dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate.
What is the SMILES notation for dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate?
The canonical SMILES for dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate is COC(=O)c1ccc2c(c1)CC1(Cc3ccc(C(=O)OC)cc3NC1=O)C(=O)N2.
What is the InChIKey of dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate?
The InChIKey is FHWKJIYQYWAIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-28-17(24)11-5-6-15-14(7-11)10-21(19(26)22-15)9-13-4-3-12(18(25)29-2)8-16(13)23-20(21)27/h3-8H,9-10H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate?
dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate has a molecular weight of 394.38 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate is sourced from PubChem (CID 122207365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).