[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate

C28H29N3O6 — CID 166457567

IUPAC[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)C(C)(C)C)ccc32)cc1
InChIInChI=1S/C28H29N3O6/c1-16(32)17-7-9-18(10-8-17)30-25(34)29-14-13-21-23(31(29)26(30)35)20-12-11-19(36-24(33)27(2,3)4)15-22(20)37-28(21,5)6/h7-13,15,23H,14H2,1-6H3
InChIKeyDTOVCWLTIQRQJU-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.66
Rot. Bonds3

About [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate

[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate (PubChem CID 166457567) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate
PubChem CID166457567
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Name[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)C(C)(C)C)ccc32)cc1
InChIInChI=1S/C28H29N3O6/c1-16(32)17-7-9-18(10-8-17)30-25(34)29-14-13-21-23(31(29)26(30)35)20-12-11-19(36-24(33)27(2,3)4)15-22(20)37-28(21,5)6/h7-13,15,23H,14H2,1-6H3
InChIKeyDTOVCWLTIQRQJU-UHFFFAOYSA-N
XLogP3.66
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate (CID 166457567) is [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)C(C)(C)C)ccc32)cc1.
What is the InChIKey of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate?
The InChIKey is DTOVCWLTIQRQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-16(32)17-7-9-18(10-8-17)30-25(34)29-14-13-21-23(31(29)26(30)35)20-12-11-19(36-24(33)27(2,3)4)15-22(20)37-28(21,5)6/h7-13,15,23H,14H2,1-6H3.
What are the key properties of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate?
[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate has a molecular weight of 503.56 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 166457567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).