2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile

C38H38ClN7O5 — CID 166847193

About 2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile

2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile (PubChem CID 166847193) has the molecular formula C38H38ClN7O5 and a molecular weight of 708.22 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile
• PubChem CID: 166847193
• Molecular Formula: C38H38ClN7O5
• Molecular Weight: 708.22 g/mol
• Exact Mass: 707.26
• IUPAC Name: 2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile
• SMILES: C[C@@H](CCNc1ccc(C(=O)N2CCC(N3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)cc1)Nc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C38H38ClN7O5/c1-22(42-28-7-4-24(19-40)32(39)18-28)10-13-41-27-5-2-23(3-6-27)36(49)44-14-11-29(12-15-44)45-20-25-16-30-31(17-26(25)21-45)38(51)46(37(30)50)33-8-9-34(47)43-35(33)48/h2-7,16-18,22,29,33,41-42H,8-15,20-21H2,1H3,(H,43,47,48)/t22-,33?/m0/s1
• InChIKey: WESYGVXVDWXTML-LJPZCQIFSA-N
• XLogP: 4.54
• TPSA: 154.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.22
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
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 2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile?

The IUPAC name of 2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile (CID 166847193) is 2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile.

What is the SMILES notation for 2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile?

The canonical SMILES for 2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile is C[C@@H](CCNc1ccc(C(=O)N2CCC(N3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)cc1)Nc1ccc(C#N)c(Cl)c1.

What is the InChIKey of 2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile?

The InChIKey is WESYGVXVDWXTML-LJPZCQIFSA-N. The full InChI is InChI=1S/C38H38ClN7O5/c1-22(42-28-7-4-24(19-40)32(39)18-28)10-13-41-27-5-2-23(3-6-27)36(49)44-14-11-29(12-15-44)45-20-25-16-30-31(17-26(25)21-45)38(51)46(37(30)50)33-8-9-34(47)43-35(33)48/h2-7,16-18,22,29,33,41-42H,8-15,20-21H2,1H3,(H,43,47,48)/t22-,33?/m0/s1.

What are the key properties of 2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile?

2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile has a molecular weight of 708.22 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[(2S)-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]anilino]butan-2-yl]amino]benzonitrile is sourced from PubChem (CID 166847193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).