ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate

C22H23N3O4 — CID 135365766

IUPACethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1c3cccc(O)c3nn1C1CCC(C)(C)C12
InChIInChI=1S/C22H23N3O4/c1-4-29-21(28)13-11-24-15(10-17(13)27)19-12-6-5-7-16(26)18(12)23-25(19)14-8-9-22(2,3)20(14)24/h5-7,10-11,14,20,26H,4,8-9H2,1-3H3
InChIKeyKJMAQGAIORYWQZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.66
Rot. Bonds2

About ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate

ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate (PubChem CID 135365766) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate
PubChem CID135365766
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1c3cccc(O)c3nn1C1CCC(C)(C)C12
InChIInChI=1S/C22H23N3O4/c1-4-29-21(28)13-11-24-15(10-17(13)27)19-12-6-5-7-16(26)18(12)23-25(19)14-8-9-22(2,3)20(14)24/h5-7,10-11,14,20,26H,4,8-9H2,1-3H3
InChIKeyKJMAQGAIORYWQZ-UHFFFAOYSA-N
XLogP3.66
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate?
The IUPAC name of ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate (CID 135365766) is ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate.
What is the SMILES notation for ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate?
The canonical SMILES for ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1c3cccc(O)c3nn1C1CCC(C)(C)C12.
What is the InChIKey of ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate?
The InChIKey is KJMAQGAIORYWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-29-21(28)13-11-24-15(10-17(13)27)19-12-6-5-7-16(26)18(12)23-25(19)14-8-9-22(2,3)20(14)24/h5-7,10-11,14,20,26H,4,8-9H2,1-3H3.
What are the key properties of ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate?
ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate is sourced from PubChem (CID 135365766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).