2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid

C20H14N2O8 — CID 101269031

IUPAC2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid
SMILESCCOC(=O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)O)C3=O
InChIInChI=1S/C20H14N2O8/c1-2-30-14(25)8-22-19(28)11-5-3-9-15-10(4-6-12(16(11)15)20(22)29)18(27)21(17(9)26)7-13(23)24/h3-6H,2,7-8H2,1H3,(H,23,24)
InChIKeyWKOHNCKJYVHQMS-UHFFFAOYSA-N
MW410.34 g/mol
LogP0.68
Rot. Bonds5

About 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid

2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid (PubChem CID 101269031) has the molecular formula C20H14N2O8 and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid
PubChem CID101269031
Molecular FormulaC20H14N2O8
Molecular Weight410.34 g/mol
Exact Mass410.08
IUPAC Name2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid
SMILESCCOC(=O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)O)C3=O
InChIInChI=1S/C20H14N2O8/c1-2-30-14(25)8-22-19(28)11-5-3-9-15-10(4-6-12(16(11)15)20(22)29)18(27)21(17(9)26)7-13(23)24/h3-6H,2,7-8H2,1H3,(H,23,24)
InChIKeyWKOHNCKJYVHQMS-UHFFFAOYSA-N
XLogP0.68
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid with MolForge

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Related Compounds

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CID 122231375
ethyl 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetate
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ethyl 2-[5-[4-(4-fluorophenoxy)phenoxy]-1,3-dioxoisoindol-2-yl]acetate
CID 66712997
ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate
CID 13084261
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
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CID 1020607
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CID 178001769
6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 160765942
ethyl 2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate
CID 15096135
ethyl 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 15096137
ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid?
The IUPAC name of 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid (CID 101269031) is 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid.
What is the SMILES notation for 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid?
The canonical SMILES for 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid is CCOC(=O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)O)C3=O.
What is the InChIKey of 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid?
The InChIKey is WKOHNCKJYVHQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O8/c1-2-30-14(25)8-22-19(28)11-5-3-9-15-10(4-6-12(16(11)15)20(22)29)18(27)21(17(9)26)7-13(23)24/h3-6H,2,7-8H2,1H3,(H,23,24).
What are the key properties of 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid?
2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid has a molecular weight of 410.34 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid is sourced from PubChem (CID 101269031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).