5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C86H98N16O10 — CID 163566978

About 5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 163566978) has the molecular formula C86H98N16O10 and a molecular weight of 1515.83 g/mol. Its IUPAC name is 5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 163566978
• Molecular Formula: C86H98N16O10
• Molecular Weight: 1515.83 g/mol
• Exact Mass: 1514.77
• IUPAC Name: 5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: Nc1ccc2c(c1)C(c1ccnc(N3CCN(CC4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)CC4)CC3)c1)=NC2.O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(CN6CCN(c7cc(C8=NCc9ccc([N+](=O)[O-])cc98)ccn7)CC6)CC5)CC4)cc3C2=O)C(=O)C1
• InChI: InChI=1S/C43H48N8O6.C43H50N8O4/c52-34-4-6-38(39(53)24-34)50-42(54)35-5-3-32(22-37(35)43(50)55)48-15-10-29(11-16-48)26-46-13-8-28(9-14-46)27-47-17-19-49(20-18-47)40-21-30(7-12-44-40)41-36-23-33(51(56)57)2-1-31(36)25-45-41;44-32-2-1-31-25-46-41(36(31)22-32)30-7-12-45-40(21-30)50-19-17-48(18-20-50)27-28-8-13-47(14-9-28)26-29-10-15-49(16-11-29)33-3-5-35-37(23-33)43(55)51(42(35)54)38-6-4-34(52)24-39(38)53/h1-3,5,7,12,21-23,28-29,38H,4,6,8-11,13-20,24-27H2;1-3,5,7,12,21-23,28-29,38H,4,6,8-11,13-20,24-27,44H2
• InChIKey: FWAXNVNAFIBBPZ-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 288.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.83
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 163566978) is 5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is Nc1ccc2c(c1)C(c1ccnc(N3CCN(CC4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)CC4)CC3)c1)=NC2.O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(CN6CCN(c7cc(C8=NCc9ccc([N+](=O)[O-])cc98)ccn7)CC6)CC5)CC4)cc3C2=O)C(=O)C1.

What is the InChIKey of 5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is FWAXNVNAFIBBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N8O6.C43H50N8O4/c52-34-4-6-38(39(53)24-34)50-42(54)35-5-3-32(22-37(35)43(50)55)48-15-10-29(11-16-48)26-46-13-8-28(9-14-46)27-47-17-19-49(20-18-47)40-21-30(7-12-44-40)41-36-23-33(51(56)57)2-1-31(36)25-45-41;44-32-2-1-31-25-46-41(36(31)22-32)30-7-12-45-40(21-30)50-19-17-48(18-20-50)27-28-8-13-47(14-9-28)26-29-10-15-49(16-11-29)33-3-5-35-37(23-33)43(55)51(42(35)54)38-6-4-34(52)24-39(38)53/h1-3,5,7,12,21-23,28-29,38H,4,6,8-11,13-20,24-27H2;1-3,5,7,12,21-23,28-29,38H,4,6,8-11,13-20,24-27,44H2.

What are the key properties of 5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 1515.83 g/mol, XLogP of 8.43, 17 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 163566978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).