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

C22H23NO5 — CID 177499205

IUPACdimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C)nc(C(=O)c3ccc(C)cc3)c(C)c2C1
InChIInChI=1S/C22H23NO5/c1-12-6-8-15(9-7-12)19(24)18-13(2)16-10-22(20(25)27-4,21(26)28-5)11-17(16)14(3)23-18/h6-9H,10-11H2,1-5H3
InChIKeyQTGAZLVXBHSVLR-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.67
Rot. Bonds4

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

dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 177499205) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID177499205
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namedimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C)nc(C(=O)c3ccc(C)cc3)c(C)c2C1
InChIInChI=1S/C22H23NO5/c1-12-6-8-15(9-7-12)19(24)18-13(2)16-10-22(20(25)27-4,21(26)28-5)11-17(16)14(3)23-18/h6-9H,10-11H2,1-5H3
InChIKeyQTGAZLVXBHSVLR-UHFFFAOYSA-N
XLogP2.67
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 102452861
methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate
CID 116922468
dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate
CID 54424618
dimethyl 1,3-bis(4-methoxyphenyl)-4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 132990625
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
dimethyl 5-hydroxy-4,6-dimethyl-1,3-dihydroindene-2,2-dicarboxylate
CID 134929299
methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate
CID 147637134
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
dimethyl 4-methyl-6-trimethylsilyl-1,3-dihydroindene-2,2-dicarboxylate
CID 11544278

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 177499205) is dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(C)nc(C(=O)c3ccc(C)cc3)c(C)c2C1.
What is the InChIKey of dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is QTGAZLVXBHSVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-12-6-8-15(9-7-12)19(24)18-13(2)16-10-22(20(25)27-4,21(26)28-5)11-17(16)14(3)23-18/h6-9H,10-11H2,1-5H3.
What are the key properties of dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 177499205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).