[(2S)-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 1116775

IUPAC[(2S)-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([C@H]2C3=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/t18-/m0/s1
InChIKeyXEAXZULFNGQILB-SFHVURJKSA-N
MW443.46 g/mol
LogP2.65
Rot. Bonds3

About [(2S)-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

[(2S)-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 1116775) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is [(2S)-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[(2S)-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 CID1116775
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name[(2S)-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([C@H]2C3=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/t18-/m0/s1
InChIKeyXEAXZULFNGQILB-SFHVURJKSA-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 [(2S)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-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 [(2S)-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 1116775) is [(2S)-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 [(2S)-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 [(2S)-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([C@H]2C3=C(OC(C)=O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of [(2S)-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-SFHVURJKSA-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/t18-/m0/s1.
What are the key properties of [(2S)-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?
[(2S)-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 [(2S)-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 1116775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).