N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide

C44H46ClN7O5 — CID 166847386

About N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide

N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 166847386) has the molecular formula C44H46ClN7O5 and a molecular weight of 788.35 g/mol. Its IUPAC name is N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 166847386
• Molecular Formula: C44H46ClN7O5
• Molecular Weight: 788.35 g/mol
• Exact Mass: 787.32
• IUPAC Name: N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
• SMILES: C[C@@H]1Cc2cc(C#N)c(Cl)cc2N1C1CCC(NC(=O)c2ccc(N3CCC(CN4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)cc2)CC1
• InChI: InChI=1S/C44H46ClN7O5/c1-25-16-28-17-29(21-46)37(45)20-39(28)51(25)34-8-4-32(5-9-34)47-41(54)27-2-6-33(7-3-27)50-14-12-26(13-15-50)22-49-23-30-18-35-36(19-31(30)24-49)44(57)52(43(35)56)38-10-11-40(53)48-42(38)55/h2-3,6-7,17-20,25-26,32,34,38H,4-5,8-16,22-24H2,1H3,(H,47,54)(H,48,53,55)/t25-,32?,34?,38?/m1/s1
• InChIKey: IHQCIHVHMIMZLP-HXGUQIRWSA-N
• XLogP: 5.34
• TPSA: 146.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.35
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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 N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

The IUPAC name of N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide (CID 166847386) is N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide.

What is the SMILES notation for N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

The canonical SMILES for N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide is C[C@@H]1Cc2cc(C#N)c(Cl)cc2N1C1CCC(NC(=O)c2ccc(N3CCC(CN4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)cc2)CC1.

What is the InChIKey of N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

The InChIKey is IHQCIHVHMIMZLP-HXGUQIRWSA-N. The full InChI is InChI=1S/C44H46ClN7O5/c1-25-16-28-17-29(21-46)37(45)20-39(28)51(25)34-8-4-32(5-9-34)47-41(54)27-2-6-33(7-3-27)50-14-12-26(13-15-50)22-49-23-30-18-35-36(19-31(30)24-49)44(57)52(43(35)56)38-10-11-40(53)48-42(38)55/h2-3,6-7,17-20,25-26,32,34,38H,4-5,8-16,22-24H2,1H3,(H,47,54)(H,48,53,55)/t25-,32?,34?,38?/m1/s1.

What are the key properties of N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 788.35 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-6-chloro-5-cyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 166847386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).