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

C33H25BrN2O6 — CID 99656846

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

[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate (PubChem CID 99656846) has the molecular formula C33H25BrN2O6 and a molecular weight of 625.48 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
• PubChem CID: 99656846
• Molecular Formula: C33H25BrN2O6
• Molecular Weight: 625.48 g/mol
• Exact Mass: 624.09
• IUPAC Name: [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
• SMILES: COc1cccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)nc3ccc(Br)cc23)c1
• InChI: InChI=1S/C33H25BrN2O6/c1-41-23-6-4-5-20(15-23)30(37)18-42-33(40)27-17-29(35-28-14-11-21(34)16-26(27)28)19-9-12-22(13-10-19)36-31(38)24-7-2-3-8-25(24)32(36)39/h2-6,9-17,24-25H,7-8,18H2,1H3/t24-,25-/m1/s1
• InChIKey: RCNQDILCZIEDJZ-JWQCQUIFSA-N
• XLogP: 6.17
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.48
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate?

The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate (CID 99656846) is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate.

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

The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate is COc1cccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)nc3ccc(Br)cc23)c1.

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

The InChIKey is RCNQDILCZIEDJZ-JWQCQUIFSA-N. The full InChI is InChI=1S/C33H25BrN2O6/c1-41-23-6-4-5-20(15-23)30(37)18-42-33(40)27-17-29(35-28-14-11-21(34)16-26(27)28)19-9-12-22(13-10-19)36-31(38)24-7-2-3-8-25(24)32(36)39/h2-6,9-17,24-25H,7-8,18H2,1H3/t24-,25-/m1/s1.

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

[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate has a molecular weight of 625.48 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate is sourced from PubChem (CID 99656846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).