(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

C35H27BrN2O5 — CID 4067443

About (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4067443) has the molecular formula C35H27BrN2O5 and a molecular weight of 635.51 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4067443
• Molecular Formula: C35H27BrN2O5
• Molecular Weight: 635.51 g/mol
• Exact Mass: 634.11
• IUPAC Name: (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OC(C)C(=O)c5ccccc5)c5cc(Br)ccc5n4)cc3)C(=O)C21
• InChI: InChI=1S/C35H27BrN2O5/c1-18-14-22-15-25(18)31-30(22)33(40)38(34(31)41)24-11-8-20(9-12-24)29-17-27(26-16-23(36)10-13-28(26)37-29)35(42)43-19(2)32(39)21-6-4-3-5-7-21/h3-14,16-17,19,22,25,30-31H,15H2,1-2H3
• InChIKey: ZVILPZRJWPPDNZ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.51
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 4067443) is (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OC(C)C(=O)c5ccccc5)c5cc(Br)ccc5n4)cc3)C(=O)C21.

What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is ZVILPZRJWPPDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27BrN2O5/c1-18-14-22-15-25(18)31-30(22)33(40)38(34(31)41)24-11-8-20(9-12-24)29-17-27(26-16-23(36)10-13-28(26)37-29)35(42)43-19(2)32(39)21-6-4-3-5-7-21/h3-14,16-17,19,22,25,30-31H,15H2,1-2H3.

What are the key properties of (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 635.51 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4067443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).