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

C25H21N3O4 — CID 665949

IUPAC(5,7-dimethyl-4,6-dioxo-2-phenyl-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)C2c2ccccc2)c2ccccc21
InChIInChI=1S/C25H21N3O4/c1-4-17(29)32-22-16-13-9-8-12-15(16)21-19(22)18(14-10-6-5-7-11-14)20-23(26-21)27(2)25(31)28(3)24(20)30/h5-13,18H,4H2,1-3H3
InChIKeyTXUYAXJBKWIFHD-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.03
Rot. Bonds3

About (5,7-dimethyl-4,6-dioxo-2-phenyl-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-4,6-dioxo-2-phenyl-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 665949) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is (5,7-dimethyl-4,6-dioxo-2-phenyl-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-4,6-dioxo-2-phenyl-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 CID665949
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name(5,7-dimethyl-4,6-dioxo-2-phenyl-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)C2c2ccccc2)c2ccccc21
InChIInChI=1S/C25H21N3O4/c1-4-17(29)32-22-16-13-9-8-12-15(16)21-19(22)18(14-10-6-5-7-11-14)20-23(26-21)27(2)25(31)28(3)24(20)30/h5-13,18H,4H2,1-3H3
InChIKeyTXUYAXJBKWIFHD-UHFFFAOYSA-N
XLogP3.03
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5,7-dimethyl-4,6-dioxo-2-phenyl-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 (5,7-dimethyl-4,6-dioxo-2-phenyl-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-4,6-dioxo-2-phenyl-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 665949) is (5,7-dimethyl-4,6-dioxo-2-phenyl-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-4,6-dioxo-2-phenyl-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-4,6-dioxo-2-phenyl-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)C2c2ccccc2)c2ccccc21.
What is the InChIKey of (5,7-dimethyl-4,6-dioxo-2-phenyl-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 TXUYAXJBKWIFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-4-17(29)32-22-16-13-9-8-12-15(16)21-19(22)18(14-10-6-5-7-11-14)20-23(26-21)27(2)25(31)28(3)24(20)30/h5-13,18H,4H2,1-3H3.
What are the key properties of (5,7-dimethyl-4,6-dioxo-2-phenyl-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-4,6-dioxo-2-phenyl-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 427.46 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dimethyl-4,6-dioxo-2-phenyl-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 665949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).