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

C34H27BrN2O6 — CID 99656711

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

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate (PubChem CID 99656711) has the molecular formula C34H27BrN2O6 and a molecular weight of 639.50 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
• PubChem CID: 99656711
• Molecular Formula: C34H27BrN2O6
• Molecular Weight: 639.50 g/mol
• Exact Mass: 638.11
• IUPAC Name: [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
• SMILES: COc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)nc3ccc(Br)cc23)cc1
• InChI: InChI=1S/C34H27BrN2O6/c1-19(31(38)21-9-14-24(42-2)15-10-21)43-34(41)28-18-30(36-29-16-11-22(35)17-27(28)29)20-7-12-23(13-8-20)37-32(39)25-5-3-4-6-26(25)33(37)40/h3-4,7-19,25-26H,5-6H2,1-2H3/t19-,25+,26+/m1/s1
• InChIKey: NCIAYOZMKYDOII-PBXQCXKZSA-N
• XLogP: 6.56
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.50
LogP ≤ 5	6.56
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 [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate?

The IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate (CID 99656711) is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 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 [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate?

The canonical SMILES for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate is COc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)nc3ccc(Br)cc23)cc1.

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

The InChIKey is NCIAYOZMKYDOII-PBXQCXKZSA-N. The full InChI is InChI=1S/C34H27BrN2O6/c1-19(31(38)21-9-14-24(42-2)15-10-21)43-34(41)28-18-30(36-29-16-11-22(35)17-27(28)29)20-7-12-23(13-8-20)37-32(39)25-5-3-4-6-26(25)33(37)40/h3-4,7-19,25-26H,5-6H2,1-2H3/t19-,25+,26+/m1/s1.

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

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate has a molecular weight of 639.50 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate is sourced from PubChem (CID 99656711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).