(1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C35H30BrClN2O5 — CID 4647578

About (1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

(1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4647578) has the molecular formula C35H30BrClN2O5 and a molecular weight of 673.99 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4647578
• Molecular Formula: C35H30BrClN2O5
• Molecular Weight: 673.99 g/mol
• Exact Mass: 672.10
• IUPAC Name: (1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1c(Cl)c(Br)cc2c(C(=O)OC(C)C(=O)c3ccccc3)cc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)nc12
• InChI: InChI=1S/C35H30BrClN2O5/c1-18-9-14-24-26(15-18)34(42)39(33(24)41)23-12-10-21(11-13-23)29-17-27(25-16-28(36)30(37)19(2)31(25)38-29)35(43)44-20(3)32(40)22-7-5-4-6-8-22/h4-8,10-13,16-18,20,24,26H,9,14-15H2,1-3H3
• InChIKey: XWTGQVDVIMVRFE-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.99
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4647578) is (1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is Cc1c(Cl)c(Br)cc2c(C(=O)OC(C)C(=O)c3ccccc3)cc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)nc12.

What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is XWTGQVDVIMVRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BrClN2O5/c1-18-9-14-24-26(15-18)34(42)39(33(24)41)23-12-10-21(11-13-23)29-17-27(25-16-28(36)30(37)19(2)31(25)38-29)35(43)44-20(3)32(40)22-7-5-4-6-8-22/h4-8,10-13,16-18,20,24,26H,9,14-15H2,1-3H3.

What are the key properties of (1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

(1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 673.99 g/mol, XLogP of 7.98, 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-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4647578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).