diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

C22H21NO4 — CID 177485996

IUPACdiethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cnc(C#Cc3ccccc3)cc2C1
InChIInChI=1S/C22H21NO4/c1-3-26-20(24)22(21(25)27-4-2)13-17-12-19(23-15-18(17)14-22)11-10-16-8-6-5-7-9-16/h5-9,12,15H,3-4,13-14H2,1-2H3
InChIKeyWQWXOMFOQHUPMU-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.69
Rot. Bonds4

About diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 177485996) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID177485996
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namediethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cnc(C#Cc3ccccc3)cc2C1
InChIInChI=1S/C22H21NO4/c1-3-26-20(24)22(21(25)27-4-2)13-17-12-19(23-15-18(17)14-22)11-10-16-8-6-5-7-9-16/h5-9,12,15H,3-4,13-14H2,1-2H3
InChIKeyWQWXOMFOQHUPMU-UHFFFAOYSA-N
XLogP2.69
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 15641549
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CID 10359519
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
triethyl 6-methyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 59398642
diethyl 4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 15814402
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CID 14713456
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
[ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium
CID 134887768
diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate
CID 102129525
diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate
CID 54763664
diethyl 3-phenyl-4,6-dihydrocyclopenta[d][1,2]oxazole-5,5-dicarboxylate
CID 10735115
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 177485996) is diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2cnc(C#Cc3ccccc3)cc2C1.
What is the InChIKey of diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is WQWXOMFOQHUPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-3-26-20(24)22(21(25)27-4-2)13-17-12-19(23-15-18(17)14-22)11-10-16-8-6-5-7-9-16/h5-9,12,15H,3-4,13-14H2,1-2H3.
What are the key properties of diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(2-phenylethynyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 177485996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).