[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-dimethylpiperazine-1-carboxylate

C30H33N5O6 — CID 166457516

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-dimethylpiperazine-1-carboxylate
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4CCNCC4(C)C)ccc32)cc1
InChIInChI=1S/C30H33N5O6/c1-18(36)19-6-8-20(9-7-19)34-26(37)33-14-12-23-25(35(33)27(34)38)22-11-10-21(16-24(22)41-30(23,4)5)40-28(39)32-15-13-31-17-29(32,2)3/h6-12,16,25,31H,13-15,17H2,1-5H3
InChIKeyNVFGEDPLTQLHOT-UHFFFAOYSA-N
MW559.62 g/mol
LogP2.89
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-dimethylpiperazine-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] 2,2-dimethylpiperazine-1-carboxylate (PubChem CID 166457516) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 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-dimethylpiperazine-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] 2,2-dimethylpiperazine-1-carboxylate
PubChem CID166457516
Molecular FormulaC30H33N5O6
Molecular Weight559.62 g/mol
Exact Mass559.24
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-dimethylpiperazine-1-carboxylate
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4CCNCC4(C)C)ccc32)cc1
InChIInChI=1S/C30H33N5O6/c1-18(36)19-6-8-20(9-7-19)34-26(37)33-14-12-23-25(35(33)27(34)38)22-11-10-21(16-24(22)41-30(23,4)5)40-28(39)32-15-13-31-17-29(32,2)3/h6-12,16,25,31H,13-15,17H2,1-5H3
InChIKeyNVFGEDPLTQLHOT-UHFFFAOYSA-N
XLogP2.89
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-dimethylpiperazine-1-carboxylate 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-dimethylpiperazine-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] 2,2-dimethylpiperazine-1-carboxylate (CID 166457516) 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-dimethylpiperazine-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] 2,2-dimethylpiperazine-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] 2,2-dimethylpiperazine-1-carboxylate is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)N4CCNCC4(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-dimethylpiperazine-1-carboxylate?
The InChIKey is NVFGEDPLTQLHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-18(36)19-6-8-20(9-7-19)34-26(37)33-14-12-23-25(35(33)27(34)38)22-11-10-21(16-24(22)41-30(23,4)5)40-28(39)32-15-13-31-17-29(32,2)3/h6-12,16,25,31H,13-15,17H2,1-5H3.
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] 2,2-dimethylpiperazine-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] 2,2-dimethylpiperazine-1-carboxylate has a molecular weight of 559.62 g/mol, XLogP of 2.89, 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] 2,2-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166457516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).