[(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

C26H23N3O4 — CID 1384789

IUPAC[(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
SMILESCCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(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/t19-/m1/s1
InChIKeyVXNQCCUHWOYITA-LJQANCHMSA-N
MW441.49 g/mol
LogP3.34
Rot. Bonds3

About [(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

[(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 (PubChem CID 1384789) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID1384789
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name[(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
SMILESCCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(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/t19-/m1/s1
InChIKeyVXNQCCUHWOYITA-LJQANCHMSA-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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of [(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?
The InChIKey is VXNQCCUHWOYITA-LJQANCHMSA-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/t19-/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 1384789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).