4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile

C40H40N6O6 — CID 170394001

About 4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile

4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile (PubChem CID 170394001) has the molecular formula C40H40N6O6 and a molecular weight of 700.80 g/mol. Its IUPAC name is 4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile
• PubChem CID: 170394001
• Molecular Formula: C40H40N6O6
• Molecular Weight: 700.80 g/mol
• Exact Mass: 700.30
• IUPAC Name: 4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile
• SMILES: Cc1cc(N2C[C@H](Oc3ccc(C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)C2(C)C)ccc1C#N
• InChI: InChI=1S/C40H40N6O6/c1-23-16-29(7-4-25(23)19-41)45-22-34(40(45,2)3)52-30-8-5-24(6-9-30)37(49)43-14-12-28(13-15-43)44-20-26-17-31-32(18-27(26)21-44)39(51)46(38(31)50)33-10-11-35(47)42-36(33)48/h4-9,16-18,28,33-34H,10-15,20-22H2,1-3H3,(H,42,47,48)/t33?,34-/m0/s1
• InChIKey: WZKAAVJCZNXCPT-DNKZHYAASA-N
• XLogP: 3.93
• TPSA: 143.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.80
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile?

The IUPAC name of 4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile (CID 170394001) is 4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile.

What is the SMILES notation for 4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile?

The canonical SMILES for 4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile is Cc1cc(N2C[C@H](Oc3ccc(C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)C2(C)C)ccc1C#N.

What is the InChIKey of 4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile?

The InChIKey is WZKAAVJCZNXCPT-DNKZHYAASA-N. The full InChI is InChI=1S/C40H40N6O6/c1-23-16-29(7-4-25(23)19-41)45-22-34(40(45,2)3)52-30-8-5-24(6-9-30)37(49)43-14-12-28(13-15-43)44-20-26-17-31-32(18-27(26)21-44)39(51)46(38(31)50)33-10-11-35(47)42-36(33)48/h4-9,16-18,28,33-34H,10-15,20-22H2,1-3H3,(H,42,47,48)/t33?,34-/m0/s1.

What are the key properties of 4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile?

4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile has a molecular weight of 700.80 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenoxy]-2,2-dimethylazetidin-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 170394001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).