4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile

C130H122ClF2N21O16 — CID 165090050

About 4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile

4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 165090050) has the molecular formula C130H122ClF2N21O16 and a molecular weight of 2307.99 g/mol. Its IUPAC name is 4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 165090050
• Molecular Formula: C130H122ClF2N21O16
• Molecular Weight: 2307.99 g/mol
• Exact Mass: 2305.90
• IUPAC Name: 4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: Cc1cc(C#N)cc(F)c1N1CCN(Cc2ccc(CNc3cccc4c3C(=O)N(C3CCC(=O)CC3=O)C4=O)cc2)CC1.N#Cc1ccc(N2CCN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3)CC2)c(F)c1.N#Cc1ccc(N2CCN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3)CC2)nc1.O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCN(c6ccc(Cl)cn6)CC5)cc4)c3C2=O)C(=O)C1
• InChI: InChI=1S/C34H32FN5O4.C33H30FN5O4.C32H30N6O4.C31H30ClN5O4/c1-21-15-24(18-36)16-27(35)32(21)39-13-11-38(12-14-39)20-23-7-5-22(6-8-23)19-37-28-4-2-3-26-31(28)34(44)40(33(26)43)29-10-9-25(41)17-30(29)42;34-26-16-23(18-35)8-10-28(26)38-14-12-37(13-15-38)20-22-6-4-21(5-7-22)19-36-27-3-1-2-25-31(27)33(43)39(32(25)42)29-11-9-24(40)17-30(29)41;33-17-23-8-11-29(35-19-23)37-14-12-36(13-15-37)20-22-6-4-21(5-7-22)18-34-26-3-1-2-25-30(26)32(42)38(31(25)41)27-10-9-24(39)16-28(27)40;32-22-8-11-28(34-18-22)36-14-12-35(13-15-36)19-21-6-4-20(5-7-21)17-33-25-3-1-2-24-29(25)31(41)37(30(24)40)26-10-9-23(38)16-27(26)39/h2-8,15-16,29,37H,9-14,17,19-20H2,1H3;1-8,10,16,29,36H,9,11-15,17,19-20H2;1-8,11,19,27,34H,9-10,12-16,18,20H2;1-8,11,18,26,33H,9-10,12-17,19H2
• InChIKey: WNUXIPGOAYOHLW-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 457.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2307.99
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 165090050) is 4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1cc(C#N)cc(F)c1N1CCN(Cc2ccc(CNc3cccc4c3C(=O)N(C3CCC(=O)CC3=O)C4=O)cc2)CC1.N#Cc1ccc(N2CCN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3)CC2)c(F)c1.N#Cc1ccc(N2CCN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3)CC2)nc1.O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCN(c6ccc(Cl)cn6)CC5)cc4)c3C2=O)C(=O)C1.

What is the InChIKey of 4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is WNUXIPGOAYOHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O4.C33H30FN5O4.C32H30N6O4.C31H30ClN5O4/c1-21-15-24(18-36)16-27(35)32(21)39-13-11-38(12-14-39)20-23-7-5-22(6-8-23)19-37-28-4-2-3-26-31(28)34(44)40(33(26)43)29-10-9-25(41)17-30(29)42;34-26-16-23(18-35)8-10-28(26)38-14-12-37(13-15-38)20-22-6-4-21(5-7-22)19-36-27-3-1-2-25-31(27)33(43)39(32(25)42)29-11-9-24(40)17-30(29)41;33-17-23-8-11-29(35-19-23)37-14-12-36(13-15-37)20-22-6-4-21(5-7-22)18-34-26-3-1-2-25-30(26)32(42)38(31(25)41)27-10-9-24(39)16-28(27)40;32-22-8-11-28(34-18-22)36-14-12-35(13-15-36)19-21-6-4-20(5-7-21)17-33-25-3-1-2-24-29(25)31(41)37(30(24)40)26-10-9-23(38)16-27(26)39/h2-8,15-16,29,37H,9-14,17,19-20H2,1H3;1-8,10,16,29,36H,9,11-15,17,19-20H2;1-8,11,19,27,34H,9-10,12-16,18,20H2;1-8,11,18,26,33H,9-10,12-17,19H2.

What are the key properties of 4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?

4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 2307.99 g/mol, XLogP of 15.28, 28 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;4-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluoro-5-methylbenzonitrile;6-[4-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 165090050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).