(4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate

C30H27NO4 — CID 2940972

IUPAC(4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C30H27NO4/c32-28-26-22-11-12-23(18-22)27(26)29(33)31(28)25(17-19-7-3-1-4-8-19)30(34)35-24-15-13-21(14-16-24)20-9-5-2-6-10-20/h1-10,13-16,22-23,25-27H,11-12,17-18H2
InChIKeyDLAJWQKQRQXWDD-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.90
Rot. Bonds6

About (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate

(4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate (PubChem CID 2940972) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate
PubChem CID2940972
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name(4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C30H27NO4/c32-28-26-22-11-12-23(18-22)27(26)29(33)31(28)25(17-19-7-3-1-4-8-19)30(34)35-24-15-13-21(14-16-24)20-9-5-2-6-10-20/h1-10,13-16,22-23,25-27H,11-12,17-18H2
InChIKeyDLAJWQKQRQXWDD-UHFFFAOYSA-N
XLogP4.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
The IUPAC name of (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate (CID 2940972) is (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate.
What is the SMILES notation for (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
The canonical SMILES for (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate is O=C(Oc1ccc(-c2ccccc2)cc1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
The InChIKey is DLAJWQKQRQXWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c32-28-26-22-11-12-23(18-22)27(26)29(33)31(28)25(17-19-7-3-1-4-8-19)30(34)35-24-15-13-21(14-16-24)20-9-5-2-6-10-20/h1-10,13-16,22-23,25-27H,11-12,17-18H2.
What are the key properties of (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate?
(4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate has a molecular weight of 465.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoate is sourced from PubChem (CID 2940972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).