2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane

C91H102Cl2N16O13 — CID 161244845

About 2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane

2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane (PubChem CID 161244845) has the molecular formula C91H102Cl2N16O13 and a molecular weight of 1698.82 g/mol. Its IUPAC name is 2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane
• PubChem CID: 161244845
• Molecular Formula: C91H102Cl2N16O13
• Molecular Weight: 1698.82 g/mol
• Exact Mass: 1696.72
• IUPAC Name: 2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane
• SMILES: C.CC1(C)C(CC(=O)c2cnc(N3C[C@H]4C[C@@H]3C[C@H]4C=O)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.CC1(C)C(CC(=O)c2cnc(N3C[C@H]4C[C@@H]3C[C@H]4CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.O=C1CCC(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H49ClN8O6.C28H31ClN4O3.C17H18N4O4.CH4/c1-44(2)37(45(3,4)42(44)60-31-7-5-25(20-47)34(46)18-31)19-36(55)28-21-48-43(49-22-28)53-24-27-16-30(53)15-26(27)23-51-11-13-52(14-12-51)29-6-8-32-33(17-29)41(59)54(40(32)58)35-9-10-38(56)50-39(35)57;1-27(2)24(28(3,4)25(27)36-21-6-5-16(11-30)22(29)9-21)10-23(35)19-12-31-26(32-13-19)33-14-17-7-20(33)8-18(17)15-34;22-14-4-3-13(15(23)19-14)21-16(24)11-2-1-10(9-12(11)17(21)25)20-7-5-18-6-8-20;/h5-8,17-18,21-22,26-27,30,35,37,42H,9-16,19,23-24H2,1-4H3,(H,50,56,57);5-6,9,12-13,15,17-18,20,24-25H,7-8,10,14H2,1-4H3;1-2,9,13,18H,3-8H2,(H,19,22,23);1H4/t26-,27+,30-,35?,37?,42?;17-,18+,20-,24?,25?;;/m01../s1
• InChIKey: VAMOJAGMOXCAAM-COBXUHRKSA-N
• XLogP: 10.39
• TPSA: 364.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1698.82
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane?

The IUPAC name of 2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane (CID 161244845) is 2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane.

What is the SMILES notation for 2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane?

The canonical SMILES for 2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane is C.CC1(C)C(CC(=O)c2cnc(N3C[C@H]4C[C@@H]3C[C@H]4C=O)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.CC1(C)C(CC(=O)c2cnc(N3C[C@H]4C[C@@H]3C[C@H]4CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.O=C1CCC(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane?

The InChIKey is VAMOJAGMOXCAAM-COBXUHRKSA-N. The full InChI is InChI=1S/C45H49ClN8O6.C28H31ClN4O3.C17H18N4O4.CH4/c1-44(2)37(45(3,4)42(44)60-31-7-5-25(20-47)34(46)18-31)19-36(55)28-21-48-43(49-22-28)53-24-27-16-30(53)15-26(27)23-51-11-13-52(14-12-51)29-6-8-32-33(17-29)41(59)54(40(32)58)35-9-10-38(56)50-39(35)57;1-27(2)24(28(3,4)25(27)36-21-6-5-16(11-30)22(29)9-21)10-23(35)19-12-31-26(32-13-19)33-14-17-7-20(33)8-18(17)15-34;22-14-4-3-13(15(23)19-14)21-16(24)11-2-1-10(9-12(11)17(21)25)20-7-5-18-6-8-20;/h5-8,17-18,21-22,26-27,30,35,37,42H,9-16,19,23-24H2,1-4H3,(H,50,56,57);5-6,9,12-13,15,17-18,20,24-25H,7-8,10,14H2,1-4H3;1-2,9,13,18H,3-8H2,(H,19,22,23);1H4/t26-,27+,30-,35?,37?,42?;17-,18+,20-,24?,25?;;/m01../s1.

What are the key properties of 2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane?

2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane has a molecular weight of 1698.82 g/mol, XLogP of 10.39, 19 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[2-[2-[(1S,4S,5R)-5-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-chloro-4-[3-[2-[2-[(1R,4S,5R)-5-formyl-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane is sourced from PubChem (CID 161244845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).