N-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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

C43H46ClN7O5 — CID 166847306

About N-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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 166847306) has the molecular formula C43H46ClN7O5 and a molecular weight of 776.34 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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: 166847306
• Molecular Formula: C43H46ClN7O5
• Molecular Weight: 776.34 g/mol
• Exact Mass: 775.32
• IUPAC Name: N-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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: CC1(C)C(NC(=O)c2ccc(N3CCC(CN4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)cc2)C(C)(C)C1Nc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C43H46ClN7O5/c1-42(2)40(46-29-8-5-26(20-45)33(44)19-29)43(3,4)41(42)48-36(53)25-6-9-30(10-7-25)50-15-13-24(14-16-50)21-49-22-27-17-31-32(18-28(27)23-49)39(56)51(38(31)55)34-11-12-35(52)47-37(34)54/h5-10,17-19,24,34,40-41,46H,11-16,21-23H2,1-4H3,(H,48,53)(H,47,52,54)
• InChIKey: MLRHCRHRMUZDLK-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 154.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.34
LogP ≤ 5	5.49
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 N-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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 166847306) is N-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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 CC1(C)C(NC(=O)c2ccc(N3CCC(CN4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)cc2)C(C)(C)C1Nc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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 MLRHCRHRMUZDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46ClN7O5/c1-42(2)40(46-29-8-5-26(20-45)33(44)19-29)43(3,4)41(42)48-36(53)25-6-9-30(10-7-25)50-15-13-24(14-16-50)21-49-22-27-17-31-32(18-28(27)23-49)39(56)51(38(31)55)34-11-12-35(52)47-37(34)54/h5-10,17-19,24,34,40-41,46H,11-16,21-23H2,1-4H3,(H,48,53)(H,47,52,54).

What are the key properties of N-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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 776.34 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]-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 166847306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).