N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

C25H27IN2O3 — CID 19241561

About N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 19241561) has the molecular formula C25H27IN2O3 and a molecular weight of 530.41 g/mol. Its IUPAC name is N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

• Compound Name: N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
• PubChem CID: 19241561
• Molecular Formula: C25H27IN2O3
• Molecular Weight: 530.41 g/mol
• Exact Mass: 530.11
• IUPAC Name: N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
• SMILES: CC12CCC(C(=O)N(C(Cc3ccccc3)C(=O)Nc3ccc(I)cc3)C1=O)C2(C)C
• InChI: InChI=1S/C25H27IN2O3/c1-24(2)19-13-14-25(24,3)23(31)28(22(19)30)20(15-16-7-5-4-6-8-16)21(29)27-18-11-9-17(26)10-12-18/h4-12,19-20H,13-15H2,1-3H3,(H,27,29)
• InChIKey: PEKRSTKZSFTTBP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.41
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

The IUPAC name of N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 19241561) is N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

What is the SMILES notation for N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

The canonical SMILES for N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is CC12CCC(C(=O)N(C(Cc3ccccc3)C(=O)Nc3ccc(I)cc3)C1=O)C2(C)C.

What is the InChIKey of N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

The InChIKey is PEKRSTKZSFTTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27IN2O3/c1-24(2)19-13-14-25(24,3)23(31)28(22(19)30)20(15-16-7-5-4-6-8-16)21(29)27-18-11-9-17(26)10-12-18/h4-12,19-20H,13-15H2,1-3H3,(H,27,29).

What are the key properties of N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 530.41 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 19241561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).