[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] piperazine-1-carboxylate

C28H29N5O6 — CID 166457509

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] piperazine-1-carboxylate

[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] piperazine-1-carboxylate (PubChem CID 166457509) has the molecular formula C28H29N5O6 and a molecular weight of 531.57 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] piperazine-1-carboxylate.

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] piperazine-1-carboxylate
• PubChem CID: 166457509
• Molecular Formula: C28H29N5O6
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.21
• 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] piperazine-1-carboxylate
• SMILES: CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4CCNCC4)ccc32)cc1
• InChI: InChI=1S/C28H29N5O6/c1-17(34)18-4-6-19(7-5-18)32-25(35)31-13-10-22-24(33(31)26(32)36)21-9-8-20(16-23(21)39-28(22,2)3)38-27(37)30-14-11-29-12-15-30/h4-10,16,24,29H,11-15H2,1-3H3
• InChIKey: VQFLDOBWHFGYPP-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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] piperazine-1-carboxylate?

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] piperazine-1-carboxylate (CID 166457509) 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] piperazine-1-carboxylate.

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] piperazine-1-carboxylate?

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] piperazine-1-carboxylate is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4CCNCC4)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] piperazine-1-carboxylate?

The InChIKey is VQFLDOBWHFGYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6/c1-17(34)18-4-6-19(7-5-18)32-25(35)31-13-10-22-24(33(31)26(32)36)21-9-8-20(16-23(21)39-28(22,2)3)38-27(37)30-14-11-29-12-15-30/h4-10,16,24,29H,11-15H2,1-3H3.

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] piperazine-1-carboxylate?

[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] piperazine-1-carboxylate has a molecular weight of 531.57 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 10 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] piperazine-1-carboxylate is sourced from PubChem (CID 166457509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).