[5,7-dimethyl-2-(4-methylphenyl)-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

C26H23N3O4 — CID 3696996

IUPAC[5,7-dimethyl-2-(4-methylphenyl)-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(C)cc2)c2ccccc21
InChIInChI=1S/C26H23N3O4/c1-5-18(30)33-23-17-9-7-6-8-16(17)22-20(23)19(15-12-10-14(2)11-13-15)21-24(27-22)28(3)26(32)29(4)25(21)31/h6-13,19H,5H2,1-4H3
InChIKeyVXNQCCUHWOYITA-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.34
Rot. Bonds3

About [5,7-dimethyl-2-(4-methylphenyl)-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

[5,7-dimethyl-2-(4-methylphenyl)-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 3696996) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is [5,7-dimethyl-2-(4-methylphenyl)-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[5,7-dimethyl-2-(4-methylphenyl)-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 CID3696996
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name[5,7-dimethyl-2-(4-methylphenyl)-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(C)cc2)c2ccccc21
InChIInChI=1S/C26H23N3O4/c1-5-18(30)33-23-17-9-7-6-8-16(17)22-20(23)19(15-12-10-14(2)11-13-15)21-24(27-22)28(3)26(32)29(4)25(21)31/h6-13,19H,5H2,1-4H3
InChIKeyVXNQCCUHWOYITA-UHFFFAOYSA-N
XLogP3.34
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5,7-dimethyl-2-(4-methylphenyl)-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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Related Compounds

5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-yl acetate
CID 655363
1,3-dimethyl-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-yl propionate
CID 665949
5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-yl acetate
CID 3726720
5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-ylacetate
CID 4692123
[5-(5,7-Dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate
CID 123989873
[(2R)-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 1116774
[(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
[(2R)-2-(4-bromophenyl)-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 1212156
[(2S)-2-(4-bromophenyl)-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 1212157
[(2R)-2-(4-chlorophenyl)-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 1212166
[(2S)-2-(4-chlorophenyl)-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 1212167
[(2R)-5,7-dimethyl-2-(4-methylphenyl)-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 1384789

Frequently Asked Questions

What is the IUPAC name of [5,7-dimethyl-2-(4-methylphenyl)-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 [5,7-dimethyl-2-(4-methylphenyl)-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 3696996) is [5,7-dimethyl-2-(4-methylphenyl)-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 [5,7-dimethyl-2-(4-methylphenyl)-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 [5,7-dimethyl-2-(4-methylphenyl)-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(C)cc2)c2ccccc21.
What is the InChIKey of [5,7-dimethyl-2-(4-methylphenyl)-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 VXNQCCUHWOYITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-5-18(30)33-23-17-9-7-6-8-16(17)22-20(23)19(15-12-10-14(2)11-13-15)21-24(27-22)28(3)26(32)29(4)25(21)31/h6-13,19H,5H2,1-4H3.
What are the key properties of [5,7-dimethyl-2-(4-methylphenyl)-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?
[5,7-dimethyl-2-(4-methylphenyl)-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 441.49 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dimethyl-2-(4-methylphenyl)-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 3696996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).