ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate

C26H22N2O5 — CID 139085807

IUPACethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate
SMILESCCOC(=O)Cn1c(=O)c2c(c(C(=O)OCC)n3c4ccccc4ccc23)c2ccccc21
InChIInChI=1S/C26H22N2O5/c1-3-32-21(29)15-27-19-12-8-6-10-17(19)22-23(25(27)30)20-14-13-16-9-5-7-11-18(16)28(20)24(22)26(31)33-4-2/h5-14H,3-4,15H2,1-2H3
InChIKeyDTRIMZAYPUNRAQ-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.30
Rot. Bonds5

About ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate

ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate (PubChem CID 139085807) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate
PubChem CID139085807
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate
SMILESCCOC(=O)Cn1c(=O)c2c(c(C(=O)OCC)n3c4ccccc4ccc23)c2ccccc21
InChIInChI=1S/C26H22N2O5/c1-3-32-21(29)15-27-19-12-8-6-10-17(19)22-23(25(27)30)20-14-13-16-9-5-7-11-18(16)28(20)24(22)26(31)33-4-2/h5-14H,3-4,15H2,1-2H3
InChIKeyDTRIMZAYPUNRAQ-UHFFFAOYSA-N
XLogP4.30
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate (CID 139085807) is ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate is CCOC(=O)Cn1c(=O)c2c(c(C(=O)OCC)n3c4ccccc4ccc23)c2ccccc21.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate?
The InChIKey is DTRIMZAYPUNRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-3-32-21(29)15-27-19-12-8-6-10-17(19)22-23(25(27)30)20-14-13-16-9-5-7-11-18(16)28(20)24(22)26(31)33-4-2/h5-14H,3-4,15H2,1-2H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate is sourced from PubChem (CID 139085807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).