[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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)piperazine-1-carboxylate

C35H40N6O7 — CID 176620816

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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)piperazine-1-carboxylate (PubChem CID 176620816) has the molecular formula C35H40N6O7 and a molecular weight of 656.74 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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)piperazine-1-carboxylate
• PubChem CID: 176620816
• Molecular Formula: C35H40N6O7
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.30
• 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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)piperazine-1-carboxylate
• SMILES: CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4C(C)CN(C(=O)C5CCCN5)CC4C)ccc32)cc1
• InChI: InChI=1S/C35H40N6O7/c1-20-18-37(31(43)28-7-6-15-36-28)19-21(2)39(20)34(46)47-25-12-13-26-29(17-25)48-35(4,5)27-14-16-38-32(44)40(33(45)41(38)30(26)27)24-10-8-23(9-11-24)22(3)42/h8-14,17,20-21,28,30,36H,6-7,15-16,18-19H2,1-5H3
• InChIKey: HLVDZWSDDIONFS-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)piperazine-1-carboxylate (CID 176620816) 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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)piperazine-1-carboxylate is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4C(C)CN(C(=O)C5CCCN5)CC4C)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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)piperazine-1-carboxylate?

The InChIKey is HLVDZWSDDIONFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O7/c1-20-18-37(31(43)28-7-6-15-36-28)19-21(2)39(20)34(46)47-25-12-13-26-29(17-25)48-35(4,5)27-14-16-38-32(44)40(33(45)41(38)30(26)27)24-10-8-23(9-11-24)22(3)42/h8-14,17,20-21,28,30,36H,6-7,15-16,18-19H2,1-5H3.

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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 656.74 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 11 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] 2,6-dimethyl-4-(pyrrolidine-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 176620816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).