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

C32H29NO5 — CID 72712652

IUPACdibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCc1c2c(c(C)n(-c3ccccc3)c1=O)CC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C32H29NO5/c1-22-27-18-32(30(35)37-20-24-12-6-3-7-13-24,31(36)38-21-25-14-8-4-9-15-25)19-28(27)23(2)33(29(22)34)26-16-10-5-11-17-26/h3-17H,18-21H2,1-2H3
InChIKeyRFHAVORIGAQPMK-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.03
Rot. Bonds7

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

dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 72712652) has the molecular formula C32H29NO5 and a molecular weight of 507.59 g/mol. Its IUPAC name is dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID72712652
Molecular FormulaC32H29NO5
Molecular Weight507.59 g/mol
Exact Mass507.20
IUPAC Namedibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCc1c2c(c(C)n(-c3ccccc3)c1=O)CC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C32H29NO5/c1-22-27-18-32(30(35)37-20-24-12-6-3-7-13-24,31(36)38-21-25-14-8-4-9-15-25)19-28(27)23(2)33(29(22)34)26-16-10-5-11-17-26/h3-17H,18-21H2,1-2H3
InChIKeyRFHAVORIGAQPMK-UHFFFAOYSA-N
XLogP5.03
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.03
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

dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate
CID 72713053
dibenzyl 2-(4-methoxyphenyl)-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 72712654
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate
CID 101422012
8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 18939254
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
(2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54432010
benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 883420
dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate
CID 101421994
1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
CID 102602708
3,6-dimethyl-1-phenyl-4-phenylmethoxypyridin-2-one;ethane
CID 91419873
benzyl (2R)-2-(2-methyl-1-phenylindol-3-yl)-2-phenylacetate
CID 122384593

Frequently Asked Questions

What is the IUPAC name of dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 72712652) is dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is Cc1c2c(c(C)n(-c3ccccc3)c1=O)CC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C2.
What is the InChIKey of dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is RFHAVORIGAQPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO5/c1-22-27-18-32(30(35)37-20-24-12-6-3-7-13-24,31(36)38-21-25-14-8-4-9-15-25)19-28(27)23(2)33(29(22)34)26-16-10-5-11-17-26/h3-17H,18-21H2,1-2H3.
What are the key properties of dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 507.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 72712652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).