ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate

C24H24N2O5 — CID 69117965

IUPACethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1c2c(N)c(C)n(Cc3ccccc3)c2cc2c(=O)c(=O)c12
InChIInChI=1S/C24H24N2O5/c1-4-17(24(29)30-5-2)31-23-18-15(21(27)22(18)28)11-16-19(23)20(25)13(3)26(16)12-14-9-7-6-8-10-14/h6-11,17H,4-5,12,25H2,1-3H3
InChIKeyXCSXQQOTXPDCTE-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.05
Rot. Bonds7

About ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate

ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate (PubChem CID 69117965) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate
PubChem CID69117965
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Nameethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1c2c(N)c(C)n(Cc3ccccc3)c2cc2c(=O)c(=O)c12
InChIInChI=1S/C24H24N2O5/c1-4-17(24(29)30-5-2)31-23-18-15(21(27)22(18)28)11-16-19(23)20(25)13(3)26(16)12-14-9-7-6-8-10-14/h6-11,17H,4-5,12,25H2,1-3H3
InChIKeyXCSXQQOTXPDCTE-UHFFFAOYSA-N
XLogP3.05
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate?
The IUPAC name of ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate (CID 69117965) is ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate.
What is the SMILES notation for ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate?
The canonical SMILES for ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate is CCOC(=O)C(CC)Oc1c2c(N)c(C)n(Cc3ccccc3)c2cc2c(=O)c(=O)c12.
What is the InChIKey of ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate?
The InChIKey is XCSXQQOTXPDCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-4-17(24(29)30-5-2)31-23-18-15(21(27)22(18)28)11-16-19(23)20(25)13(3)26(16)12-14-9-7-6-8-10-14/h6-11,17H,4-5,12,25H2,1-3H3.
What are the key properties of ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate?
ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate has a molecular weight of 420.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate is sourced from PubChem (CID 69117965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).