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

C33H25BrN2O5 — CID 98106263

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

phenacyl 2-[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate (PubChem CID 98106263) has the molecular formula C33H25BrN2O5 and a molecular weight of 609.48 g/mol. Its IUPAC name is phenacyl 2-[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: phenacyl 2-[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
• PubChem CID: 98106263
• Molecular Formula: C33H25BrN2O5
• Molecular Weight: 609.48 g/mol
• Exact Mass: 608.09
• IUPAC Name: phenacyl 2-[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
• SMILES: C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccccc5)c5cc(Br)ccc5n4)cc3)C(=O)[C@H]12
• InChI: InChI=1S/C33H25BrN2O5/c1-19-6-5-9-24-30(19)32(39)36(31(24)38)23-13-10-20(11-14-23)28-17-26(25-16-22(34)12-15-27(25)35-28)33(40)41-18-29(37)21-7-3-2-4-8-21/h2-8,10-17,19,24,30H,9,18H2,1H3/t19-,24-,30-/m1/s1
• InChIKey: QUHLTBGZRMVKOF-BZEUYSDMSA-N
• XLogP: 6.41
• 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	609.48
LogP ≤ 5	6.41
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-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate?

The IUPAC name of phenacyl 2-[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate (CID 98106263) is phenacyl 2-[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate.

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

The canonical SMILES for phenacyl 2-[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate is C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccccc5)c5cc(Br)ccc5n4)cc3)C(=O)[C@H]12.

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

The InChIKey is QUHLTBGZRMVKOF-BZEUYSDMSA-N. The full InChI is InChI=1S/C33H25BrN2O5/c1-19-6-5-9-24-30(19)32(39)36(31(24)38)23-13-10-20(11-14-23)28-17-26(25-16-22(34)12-15-27(25)35-28)33(40)41-18-29(37)21-7-3-2-4-8-21/h2-8,10-17,19,24,30H,9,18H2,1H3/t19-,24-,30-/m1/s1.

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

phenacyl 2-[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate has a molecular weight of 609.48 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenacyl 2-[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate is sourced from PubChem (CID 98106263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).