dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

C22H25NO5 — CID 101351000

IUPACdimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(c(C)n(-c3c(C)cccc3C)c(=O)c2C)C1
InChIInChI=1S/C22H25NO5/c1-12-8-7-9-13(2)18(12)23-15(4)17-11-22(20(25)27-5,21(26)28-6)10-16(17)14(3)19(23)24/h7-9H,10-11H2,1-6H3
InChIKeyNDDQGKGPRYAMSV-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.50
Rot. Bonds3

About dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 101351000) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID101351000
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namedimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(c(C)n(-c3c(C)cccc3C)c(=O)c2C)C1
InChIInChI=1S/C22H25NO5/c1-12-8-7-9-13(2)18(12)23-15(4)17-11-22(20(25)27-5,21(26)28-6)10-16(17)14(3)19(23)24/h7-9H,10-11H2,1-6H3
InChIKeyNDDQGKGPRYAMSV-UHFFFAOYSA-N
XLogP2.50
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-(2-ethoxyphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 134949174
dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 72712652
methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 12874474
dimethyl 5-hydroxy-4,6-dimethyl-1,3-dihydroindene-2,2-dicarboxylate
CID 134929299
methyl 1-(2,6-dimethylphenyl)-3-(1-hydroxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 58218818
3-(2,6-dimethylphenyl)-2-oxo-1H-imidazole-4-carboxylic acid
CID 82475054
methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 58218772
dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 102452861
dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 177499205
dimethyl 4-methyl-6-trimethylsilyl-1,3-dihydroindene-2,2-dicarboxylate
CID 11544278
methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 58218809
dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate
CID 102184577

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 101351000) is dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(c(C)n(-c3c(C)cccc3C)c(=O)c2C)C1.
What is the InChIKey of dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is NDDQGKGPRYAMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-12-8-7-9-13(2)18(12)23-15(4)17-11-22(20(25)27-5,21(26)28-6)10-16(17)14(3)19(23)24/h7-9H,10-11H2,1-6H3.
What are the key properties of dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 383.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 101351000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).