[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] acetate

C25H21N3O5 — CID 655363

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] acetate
SMILESCOc1ccc(C2C3=C(OC(C)=O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H21N3O5/c1-13(29)33-22-17-8-6-5-7-16(17)21-19(22)18(14-9-11-15(32-4)12-10-14)20-23(26-21)27(2)25(31)28(3)24(20)30/h5-12,18H,1-4H3
InChIKeyXEAXZULFNGQILB-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.65
Rot. Bonds3

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] acetate

[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] acetate (PubChem CID 655363) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 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] acetate.

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] acetate
PubChem CID655363
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
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] acetate
SMILESCOc1ccc(C2C3=C(OC(C)=O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H21N3O5/c1-13(29)33-22-17-8-6-5-7-16(17)21-19(22)18(14-9-11-15(32-4)12-10-14)20-23(26-21)27(2)25(31)28(3)24(20)30/h5-12,18H,1-4H3
InChIKeyXEAXZULFNGQILB-UHFFFAOYSA-N
XLogP2.65
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.65
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] acetate 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] acetate?
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] acetate (CID 655363) 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] acetate.
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] acetate?
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] acetate is COc1ccc(C2C3=C(OC(C)=O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)cc1.
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] acetate?
The InChIKey is XEAXZULFNGQILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-13(29)33-22-17-8-6-5-7-16(17)21-19(22)18(14-9-11-15(32-4)12-10-14)20-23(26-21)27(2)25(31)28(3)24(20)30/h5-12,18H,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] acetate?
[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] acetate has a molecular weight of 443.46 g/mol, XLogP of 2.65, 3 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] acetate is sourced from PubChem (CID 655363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).