phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate

C32H23BrN2O5 — CID 98169250

About phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate

phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate (PubChem CID 98169250) has the molecular formula C32H23BrN2O5 and a molecular weight of 595.45 g/mol. Its IUPAC name is phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
• PubChem CID: 98169250
• Molecular Formula: C32H23BrN2O5
• Molecular Weight: 595.45 g/mol
• Exact Mass: 594.08
• IUPAC Name: phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)nc2ccc(Br)cc12)c1ccccc1
• InChI: InChI=1S/C32H23BrN2O5/c33-21-12-15-27-25(16-21)26(32(39)40-18-29(36)20-6-2-1-3-7-20)17-28(34-27)19-10-13-22(14-11-19)35-30(37)23-8-4-5-9-24(23)31(35)38/h1-7,10-17,23-24H,8-9,18H2/t23-,24-/m0/s1
• InChIKey: ZHSLKOAGELPGRH-ZEQRLZLVSA-N
• XLogP: 6.16
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.45
LogP ≤ 5	6.16
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 phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate?

The IUPAC name of phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate (CID 98169250) is phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate.

What is the SMILES notation for phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate?

The canonical SMILES for phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)nc2ccc(Br)cc12)c1ccccc1.

What is the InChIKey of phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate?

The InChIKey is ZHSLKOAGELPGRH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H23BrN2O5/c33-21-12-15-27-25(16-21)26(32(39)40-18-29(36)20-6-2-1-3-7-20)17-28(34-27)19-10-13-22(14-11-19)35-30(37)23-8-4-5-9-24(23)31(35)38/h1-7,10-17,23-24H,8-9,18H2/t23-,24-/m0/s1.

What are the key properties of phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate?

phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate has a molecular weight of 595.45 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate is sourced from PubChem (CID 98169250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).