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

C33H27ClN2O5 — CID 3435095

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

(1-oxo-1-phenylpropan-2-yl) 6-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3435095) has the molecular formula C33H27ClN2O5 and a molecular weight of 567.04 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 6-chloro-2-[4-(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-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3435095
• Molecular Formula: C33H27ClN2O5
• Molecular Weight: 567.04 g/mol
• Exact Mass: 566.16
• IUPAC Name: (1-oxo-1-phenylpropan-2-yl) 6-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)nc2ccc(Cl)cc12)C(=O)c1ccccc1
• InChI: InChI=1S/C33H27ClN2O5/c1-19(30(37)21-7-3-2-4-8-21)41-33(40)27-18-29(35-28-16-13-22(34)17-26(27)28)20-11-14-23(15-12-20)36-31(38)24-9-5-6-10-25(24)32(36)39/h2-4,7-8,11-19,24-25H,5-6,9-10H2,1H3
• InChIKey: BBFQBDGKINWUKQ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.04
LogP ≤ 5	6.66
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-chloro-2-[4-(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-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3435095) is (1-oxo-1-phenylpropan-2-yl) 6-chloro-2-[4-(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-chloro-2-[4-(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-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is CC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)nc2ccc(Cl)cc12)C(=O)c1ccccc1.

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

The InChIKey is BBFQBDGKINWUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O5/c1-19(30(37)21-7-3-2-4-8-21)41-33(40)27-18-29(35-28-16-13-22(34)17-26(27)28)20-11-14-23(15-12-20)36-31(38)24-9-5-6-10-25(24)32(36)39/h2-4,7-8,11-19,24-25H,5-6,9-10H2,1H3.

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

(1-oxo-1-phenylpropan-2-yl) 6-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 567.04 g/mol, XLogP of 6.66, 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-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3435095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).