[2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate

C26H23N3O5 — CID 5238426

IUPAC[2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate
SMILESCCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)C2c2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C26H23N3O5/c1-5-18(30)34-23-17-9-7-6-8-16(17)22-20(23)19(14-10-12-15(33-4)13-11-14)21-24(27-22)28(2)26(32)29(3)25(21)31/h6-13,19H,5H2,1-4H3
InChIKeyQSCBSQATQSQZPT-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.04
Rot. Bonds4

About [2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate

[2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate (PubChem CID 5238426) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate
PubChem CID5238426
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name[2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate
SMILESCCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)C2c2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C26H23N3O5/c1-5-18(30)34-23-17-9-7-6-8-16(17)22-20(23)19(14-10-12-15(33-4)13-11-14)21-24(27-22)28(2)26(32)29(3)25(21)31/h6-13,19H,5H2,1-4H3
InChIKeyQSCBSQATQSQZPT-UHFFFAOYSA-N
XLogP3.04
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate?
The IUPAC name of [2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate (CID 5238426) is [2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate is CCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)C2c2ccc(OC)cc2)c2ccccc21.
What is the InChIKey of [2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate?
The InChIKey is QSCBSQATQSQZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-5-18(30)34-23-17-9-7-6-8-16(17)22-20(23)19(14-10-12-15(33-4)13-11-14)21-24(27-22)28(2)26(32)29(3)25(21)31/h6-13,19H,5H2,1-4H3.
What are the key properties of [2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate?
[2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate has a molecular weight of 457.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate is sourced from PubChem (CID 5238426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).