2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile

C45H51ClN8O5 — CID 166847422

About 2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile

2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile (PubChem CID 166847422) has the molecular formula C45H51ClN8O5 and a molecular weight of 819.41 g/mol. Its IUPAC name is 2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile
• PubChem CID: 166847422
• Molecular Formula: C45H51ClN8O5
• Molecular Weight: 819.41 g/mol
• Exact Mass: 818.37
• IUPAC Name: 2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile
• SMILES: CN(c1ccc(C#N)c(Cl)c1)C1CCC(NC(O)c2ccc(N3CCC(N4CC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C4)CC3)cc2)CC1
• InChI: InChI=1S/C45H51ClN8O5/c1-50(36-9-4-29(21-47)39(46)20-36)33-10-5-32(6-11-33)48-42(56)28-2-7-34(8-3-28)52-16-14-35(15-17-52)53-23-27(24-53)22-51-25-30-18-37-38(19-31(30)26-51)45(59)54(44(37)58)40-12-13-41(55)49-43(40)57/h2-4,7-9,18-20,27,32-33,35,40,42,48,56H,5-6,10-17,22-26H2,1H3,(H,49,55,57)
• InChIKey: JGYAYLLCPPPCOU-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 152.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.41
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile?

The IUPAC name of 2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile (CID 166847422) is 2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile.

What is the SMILES notation for 2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile?

The canonical SMILES for 2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile is CN(c1ccc(C#N)c(Cl)c1)C1CCC(NC(O)c2ccc(N3CCC(N4CC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C4)CC3)cc2)CC1.

What is the InChIKey of 2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile?

The InChIKey is JGYAYLLCPPPCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51ClN8O5/c1-50(36-9-4-29(21-47)39(46)20-36)33-10-5-32(6-11-33)48-42(56)28-2-7-34(8-3-28)52-16-14-35(15-17-52)53-23-27(24-53)22-51-25-30-18-37-38(19-31(30)26-51)45(59)54(44(37)58)40-12-13-41(55)49-43(40)57/h2-4,7-9,18-20,27,32-33,35,40,42,48,56H,5-6,10-17,22-26H2,1H3,(H,49,55,57).

What are the key properties of 2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile?

2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile has a molecular weight of 819.41 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[4-[[[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]azetidin-1-yl]piperidin-1-yl]phenyl]-hydroxymethyl]amino]cyclohexyl]-methylamino]benzonitrile is sourced from PubChem (CID 166847422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).