N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide

C40H40ClN7O5 — CID 170513898

About N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide

N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide (PubChem CID 170513898) has the molecular formula C40H40ClN7O5 and a molecular weight of 734.26 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide
• PubChem CID: 170513898
• Molecular Formula: C40H40ClN7O5
• Molecular Weight: 734.26 g/mol
• Exact Mass: 733.28
• IUPAC Name: N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide
• SMILES: [C-]#[N+]c1ccc(N(C)C2CCC(NC(=O)c3ccc(N4CC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C4)cc3)CC2)cc1Cl
• InChI: InChI=1S/C40H40ClN7O5/c1-42-34-12-11-30(17-33(34)41)45(2)28-9-5-27(6-10-28)43-37(50)24-3-7-29(8-4-24)47-19-23(20-47)18-46-21-25-15-31-32(16-26(25)22-46)40(53)48(39(31)52)35-13-14-36(49)44-38(35)51/h3-4,7-8,11-12,15-17,23,27-28,35H,5-6,9-10,13-14,18-22H2,2H3,(H,43,50)(H,44,49,51)
• InChIKey: WFBUAQWBCDVMDF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 126.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.26
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide?

The IUPAC name of N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide (CID 170513898) is N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide.

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

The canonical SMILES for N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide is [C-]#[N+]c1ccc(N(C)C2CCC(NC(=O)c3ccc(N4CC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C4)cc3)CC2)cc1Cl.

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

The InChIKey is WFBUAQWBCDVMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClN7O5/c1-42-34-12-11-30(17-33(34)41)45(2)28-9-5-27(6-10-28)43-37(50)24-3-7-29(8-4-24)47-19-23(20-47)18-46-21-25-15-31-32(16-26(25)22-46)40(53)48(39(31)52)35-13-14-36(49)44-38(35)51/h3-4,7-8,11-12,15-17,23,27-28,35H,5-6,9-10,13-14,18-22H2,2H3,(H,43,50)(H,44,49,51).

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

N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide has a molecular weight of 734.26 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-isocyano-N-methylanilino)cyclohexyl]-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]benzamide is sourced from PubChem (CID 170513898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).