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

C27H28N4O4 — CID 166457556

IUPAC15-(4-acetylphenyl)-9,9-dimethyl-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(N4CCCC4)ccc32)cc1
InChIInChI=1S/C27H28N4O4/c1-17(32)18-6-8-19(9-7-18)30-25(33)29-15-12-22-24(31(29)26(30)34)21-11-10-20(28-13-4-5-14-28)16-23(21)35-27(22,2)3/h6-12,16,24H,4-5,13-15H2,1-3H3
InChIKeyWAHPQIXVQRFZEI-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.30
Rot. Bonds3

About 15-(4-acetylphenyl)-9,9-dimethyl-5-pyrrolidin-1-yl-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)-9,9-dimethyl-5-pyrrolidin-1-yl-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 166457556) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 15-(4-acetylphenyl)-9,9-dimethyl-5-pyrrolidin-1-yl-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)-9,9-dimethyl-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
PubChem CID166457556
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name15-(4-acetylphenyl)-9,9-dimethyl-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(N4CCCC4)ccc32)cc1
InChIInChI=1S/C27H28N4O4/c1-17(32)18-6-8-19(9-7-18)30-25(33)29-15-12-22-24(31(29)26(30)34)21-11-10-20(28-13-4-5-14-28)16-23(21)35-27(22,2)3/h6-12,16,24H,4-5,13-15H2,1-3H3
InChIKeyWAHPQIXVQRFZEI-UHFFFAOYSA-N
XLogP3.30
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 15-(4-acetylphenyl)-9,9-dimethyl-5-pyrrolidin-1-yl-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)-9,9-dimethyl-5-pyrrolidin-1-yl-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)-9,9-dimethyl-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione (CID 166457556) is 15-(4-acetylphenyl)-9,9-dimethyl-5-pyrrolidin-1-yl-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)-9,9-dimethyl-5-pyrrolidin-1-yl-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)-9,9-dimethyl-5-pyrrolidin-1-yl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(N4CCCC4)ccc32)cc1.
What is the InChIKey of 15-(4-acetylphenyl)-9,9-dimethyl-5-pyrrolidin-1-yl-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 WAHPQIXVQRFZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17(32)18-6-8-19(9-7-18)30-25(33)29-15-12-22-24(31(29)26(30)34)21-11-10-20(28-13-4-5-14-28)16-23(21)35-27(22,2)3/h6-12,16,24H,4-5,13-15H2,1-3H3.
What are the key properties of 15-(4-acetylphenyl)-9,9-dimethyl-5-pyrrolidin-1-yl-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)-9,9-dimethyl-5-pyrrolidin-1-yl-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 472.55 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-acetylphenyl)-9,9-dimethyl-5-pyrrolidin-1-yl-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 166457556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).