ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate

C22H23N3O5 — CID 138585129

IUPACethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate
SMILESCCOC(=O)C(CC)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIInChI=1S/C22H23N3O5/c1-5-16(22(27)30-6-2)25-19-12-7-8-23-20(12)24-11-15(19)13-9-17(28-3)18(29-4)10-14(13)21(25)26/h7-11,16H,5-6H2,1-4H3,(H,23,24)
InChIKeyGKSIIYKLDPQIAR-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.56
Rot. Bonds6

About ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate

ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate (PubChem CID 138585129) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate
PubChem CID138585129
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nameethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate
SMILESCCOC(=O)C(CC)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIInChI=1S/C22H23N3O5/c1-5-16(22(27)30-6-2)25-19-12-7-8-23-20(12)24-11-15(19)13-9-17(28-3)18(29-4)10-14(13)21(25)26/h7-11,16H,5-6H2,1-4H3,(H,23,24)
InChIKeyGKSIIYKLDPQIAR-UHFFFAOYSA-N
XLogP3.56
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate?
The IUPAC name of ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate (CID 138585129) is ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate.
What is the SMILES notation for ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate?
The canonical SMILES for ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate is CCOC(=O)C(CC)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21.
What is the InChIKey of ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate?
The InChIKey is GKSIIYKLDPQIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-5-16(22(27)30-6-2)25-19-12-7-8-23-20(12)24-11-15(19)13-9-17(28-3)18(29-4)10-14(13)21(25)26/h7-11,16H,5-6H2,1-4H3,(H,23,24).
What are the key properties of ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate?
ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate has a molecular weight of 409.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoate is sourced from PubChem (CID 138585129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).