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

C42H50N10O4 — CID 163652717

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

5-[4-[[1-[2-[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 163652717) has the molecular formula C42H50N10O4 and a molecular weight of 758.93 g/mol. Its IUPAC name is 5-[4-[[1-[2-[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[1-[2-[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 163652717
• Molecular Formula: C42H50N10O4
• Molecular Weight: 758.93 g/mol
• Exact Mass: 758.40
• IUPAC Name: 5-[4-[[1-[2-[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ccc2c(c1)C(c1ccnc(N3CCN(CCN4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)c1)=NC2
• InChI: InChI=1S/C42H50N10O4/c43-31-2-1-30-26-45-39(34(30)24-31)29-7-10-44-37(23-29)51-21-15-48(16-22-51)14-13-47-11-8-28(9-12-47)27-49-17-19-50(20-18-49)32-3-4-33-35(25-32)42(56)52(41(33)55)36-5-6-38(53)46-40(36)54/h1-4,7,10,23-25,28,36H,5-6,8-9,11-22,26-27,43H2,(H,46,53,54)
• InChIKey: XWJOLPXWHJQXJH-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 151.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.93
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[[1-[2-[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 163652717) is 5-[4-[[1-[2-[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[[1-[2-[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ccc2c(c1)C(c1ccnc(N3CCN(CCN4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)c1)=NC2.

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

The InChIKey is XWJOLPXWHJQXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N10O4/c43-31-2-1-30-26-45-39(34(30)24-31)29-7-10-44-37(23-29)51-21-15-48(16-22-51)14-13-47-11-8-28(9-12-47)27-49-17-19-50(20-18-49)32-3-4-33-35(25-32)42(56)52(41(33)55)36-5-6-38(53)46-40(36)54/h1-4,7,10,23-25,28,36H,5-6,8-9,11-22,26-27,43H2,(H,46,53,54).

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

5-[4-[[1-[2-[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 758.93 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[2-[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 163652717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).