dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

C31H27NO6 — CID 72712654

IUPACdibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOc1ccc(-n2cc3c(cc2=O)CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C3)cc1
InChIInChI=1S/C31H27NO6/c1-36-27-14-12-26(13-15-27)32-19-25-18-31(17-24(25)16-28(32)33,29(34)37-20-22-8-4-2-5-9-22)30(35)38-21-23-10-6-3-7-11-23/h2-16,19H,17-18,20-21H2,1H3
InChIKeyRJJFEELNZCQHNJ-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.42
Rot. Bonds8

About dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 72712654) has the molecular formula C31H27NO6 and a molecular weight of 509.56 g/mol. Its IUPAC name is dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID72712654
Molecular FormulaC31H27NO6
Molecular Weight509.56 g/mol
Exact Mass509.18
IUPAC Namedibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOc1ccc(-n2cc3c(cc2=O)CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C3)cc1
InChIInChI=1S/C31H27NO6/c1-36-27-14-12-26(13-15-27)32-19-25-18-31(17-24(25)16-28(32)33,29(34)37-20-22-8-4-2-5-9-22)30(35)38-21-23-10-6-3-7-11-23/h2-16,19H,17-18,20-21H2,1H3
InChIKeyRJJFEELNZCQHNJ-UHFFFAOYSA-N
XLogP4.42
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 72712654) is dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is COc1ccc(-n2cc3c(cc2=O)CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C3)cc1.
What is the InChIKey of dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is RJJFEELNZCQHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO6/c1-36-27-14-12-26(13-15-27)32-19-25-18-31(17-24(25)16-28(32)33,29(34)37-20-22-8-4-2-5-9-22)30(35)38-21-23-10-6-3-7-11-23/h2-16,19H,17-18,20-21H2,1H3.
What are the key properties of dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 509.56 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 72712654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).