ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate

C26H21NO5 — CID 101344531

IUPACethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate
SMILESCCOC(=O)C1(NC(C)=O)Cc2cc3cc4c(cc3cc2C1)C(=O)c1ccccc1C4=O
InChIInChI=1S/C26H21NO5/c1-3-32-25(31)26(27-14(2)28)12-17-8-15-10-21-22(11-16(15)9-18(17)13-26)24(30)20-7-5-4-6-19(20)23(21)29/h4-11H,3,12-13H2,1-2H3,(H,27,28)
InChIKeyKRACAXPMXDDDPM-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.15
Rot. Bonds3

About ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate

ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate (PubChem CID 101344531) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate.

Molecular Properties

Compound Nameethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate
PubChem CID101344531
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Nameethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate
SMILESCCOC(=O)C1(NC(C)=O)Cc2cc3cc4c(cc3cc2C1)C(=O)c1ccccc1C4=O
InChIInChI=1S/C26H21NO5/c1-3-32-25(31)26(27-14(2)28)12-17-8-15-10-21-22(11-16(15)9-18(17)13-26)24(30)20-7-5-4-6-19(20)23(21)29/h4-11H,3,12-13H2,1-2H3,(H,27,28)
InChIKeyKRACAXPMXDDDPM-UHFFFAOYSA-N
XLogP3.15
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate with MolForge

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Related Compounds

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ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate
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ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate
CID 101176422
ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate
CID 10644744
ethyl 2-[[2-methyl-3-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 59314267
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CID 11259520
ethyl 2-[(5-chloro-2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
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2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate
CID 159882468
ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate?
The IUPAC name of ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate (CID 101344531) is ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate.
What is the SMILES notation for ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate?
The canonical SMILES for ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate is CCOC(=O)C1(NC(C)=O)Cc2cc3cc4c(cc3cc2C1)C(=O)c1ccccc1C4=O.
What is the InChIKey of ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate?
The InChIKey is KRACAXPMXDDDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-3-32-25(31)26(27-14(2)28)12-17-8-15-10-21-22(11-16(15)9-18(17)13-26)24(30)20-7-5-4-6-19(20)23(21)29/h4-11H,3,12-13H2,1-2H3,(H,27,28).
What are the key properties of ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate?
ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate is sourced from PubChem (CID 101344531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).