15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione

C30H31N5O4 — CID 166457558

IUPAC15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
SMILESCCn1nc(C)c(-c2ccc3c(c2)OC(C)(C)C2=CCn4c(=O)n(-c5ccc(C(C)=O)cc5)c(=O)n4C23)c1C
InChIInChI=1S/C30H31N5O4/c1-7-32-18(3)26(17(2)31-32)21-10-13-23-25(16-21)39-30(5,6)24-14-15-33-28(37)34(29(38)35(33)27(23)24)22-11-8-20(9-12-22)19(4)36/h8-14,16,27H,7,15H2,1-6H3
InChIKeyPOLNXXSLUHKDSL-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.20
Rot. Bonds4

About 15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione

15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione (PubChem CID 166457558) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione.

Molecular Properties

Compound Name15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
PubChem CID166457558
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
SMILESCCn1nc(C)c(-c2ccc3c(c2)OC(C)(C)C2=CCn4c(=O)n(-c5ccc(C(C)=O)cc5)c(=O)n4C23)c1C
InChIInChI=1S/C30H31N5O4/c1-7-32-18(3)26(17(2)31-32)21-10-13-23-25(16-21)39-30(5,6)24-14-15-33-28(37)34(29(38)35(33)27(23)24)22-11-8-20(9-12-22)19(4)36/h8-14,16,27H,7,15H2,1-6H3
InChIKeyPOLNXXSLUHKDSL-UHFFFAOYSA-N
XLogP4.20
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
The IUPAC name of 15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione (CID 166457558) is 15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione.
What is the SMILES notation for 15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
The canonical SMILES for 15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione is CCn1nc(C)c(-c2ccc3c(c2)OC(C)(C)C2=CCn4c(=O)n(-c5ccc(C(C)=O)cc5)c(=O)n4C23)c1C.
What is the InChIKey of 15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
The InChIKey is POLNXXSLUHKDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-7-32-18(3)26(17(2)31-32)21-10-13-23-25(16-21)39-30(5,6)24-14-15-33-28(37)34(29(38)35(33)27(23)24)22-11-8-20(9-12-22)19(4)36/h8-14,16,27H,7,15H2,1-6H3.
What are the key properties of 15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione has a molecular weight of 525.61 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-acetylphenyl)-5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-9,9-dimethyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione is sourced from PubChem (CID 166457558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).