2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide

C25H32N2O3 — CID 53276717

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)C(Cc1ccccc1)N1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C25H32N2O3/c1-3-14-26(15-4-2)23(28)20(16-17-8-6-5-7-9-17)27-24(29)21-18-10-11-19(13-12-18)22(21)25(27)30/h5-11,18-22H,3-4,12-16H2,1-2H3
InChIKeyXNIRAHFBQROSPJ-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.44
Rot. Bonds8

About 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide

2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide (PubChem CID 53276717) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide
PubChem CID53276717
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)C(Cc1ccccc1)N1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C25H32N2O3/c1-3-14-26(15-4-2)23(28)20(16-17-8-6-5-7-9-17)27-24(29)21-18-10-11-19(13-12-18)22(21)25(27)30/h5-11,18-22H,3-4,12-16H2,1-2H3
InChIKeyXNIRAHFBQROSPJ-UHFFFAOYSA-N
XLogP3.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide (CID 53276717) is 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide is CCCN(CCC)C(=O)C(Cc1ccccc1)N1C(=O)C2C3C=CC(CC3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide?
The InChIKey is XNIRAHFBQROSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-14-26(15-4-2)23(28)20(16-17-8-6-5-7-9-17)27-24(29)21-18-10-11-19(13-12-18)22(21)25(27)30/h5-11,18-22H,3-4,12-16H2,1-2H3.
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide?
2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide has a molecular weight of 408.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenyl-N,N-dipropylpropanamide is sourced from PubChem (CID 53276717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).