(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C34H27BrN2O5 — CID 3344453

About (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3344453) has the molecular formula C34H27BrN2O5 and a molecular weight of 623.50 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3344453
• Molecular Formula: C34H27BrN2O5
• Molecular Weight: 623.50 g/mol
• Exact Mass: 622.11
• IUPAC Name: (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CC=CC(C)C4C3=O)cc2)nc2ccc(Br)cc12)C(=O)c1ccccc1
• InChI: InChI=1S/C34H27BrN2O5/c1-19-7-6-10-25-30(19)33(40)37(32(25)39)24-14-11-21(12-15-24)29-18-27(26-17-23(35)13-16-28(26)36-29)34(41)42-20(2)31(38)22-8-4-3-5-9-22/h3-9,11-20,25,30H,10H2,1-2H3
• InChIKey: FADBRFNEVYOWNP-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.50
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-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3344453) is (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is CC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CC=CC(C)C4C3=O)cc2)nc2ccc(Br)cc12)C(=O)c1ccccc1.

What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is FADBRFNEVYOWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN2O5/c1-19-7-6-10-25-30(19)33(40)37(32(25)39)24-14-11-21(12-15-24)29-18-27(26-17-23(35)13-16-28(26)36-29)34(41)42-20(2)31(38)22-8-4-3-5-9-22/h3-9,11-20,25,30H,10H2,1-2H3.

What are the key properties of (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 623.50 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-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3344453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).