ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate

C26H24N4O5 — CID 102417626

IUPACethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1c2nccc3c4ccccc4n(c23)CC(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C26H24N4O5/c1-3-35-22(32)14-28-26(33)25-23-24-19(12-13-27-23)18-6-4-5-7-20(18)29(24)15-21(31)30(25)16-8-10-17(34-2)11-9-16/h4-13,25H,3,14-15H2,1-2H3,(H,28,33)
InChIKeyUIVXBBOCFDWQEP-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.97
Rot. Bonds6

About ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate

ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate (PubChem CID 102417626) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate
PubChem CID102417626
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Nameethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1c2nccc3c4ccccc4n(c23)CC(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C26H24N4O5/c1-3-35-22(32)14-28-26(33)25-23-24-19(12-13-27-23)18-6-4-5-7-20(18)29(24)15-21(31)30(25)16-8-10-17(34-2)11-9-16/h4-13,25H,3,14-15H2,1-2H3,(H,28,33)
InChIKeyUIVXBBOCFDWQEP-UHFFFAOYSA-N
XLogP2.97
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate with MolForge

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Related Compounds

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CID 57409695
methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate (CID 102417626) is ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate is CCOC(=O)CNC(=O)C1c2nccc3c4ccccc4n(c23)CC(=O)N1c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate?
The InChIKey is UIVXBBOCFDWQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-3-35-22(32)14-28-26(33)25-23-24-19(12-13-27-23)18-6-4-5-7-20(18)29(24)15-21(31)30(25)16-8-10-17(34-2)11-9-16/h4-13,25H,3,14-15H2,1-2H3,(H,28,33).
What are the key properties of ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate?
ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate has a molecular weight of 472.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate is sourced from PubChem (CID 102417626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).