5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H45ClN8O5 — CID 172511557

About 5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 172511557) has the molecular formula C44H45ClN8O5 and a molecular weight of 801.35 g/mol. Its IUPAC name is 5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 172511557
• Molecular Formula: C44H45ClN8O5
• Molecular Weight: 801.35 g/mol
• Exact Mass: 800.32
• IUPAC Name: 5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)n3)cc2)c1
• InChI: InChI=1S/C44H45ClN8O5/c1-44(2,30-22-31(45)24-33(23-30)46-3)29-4-7-35(8-5-29)58-27-32-12-15-47-43(48-32)52-20-18-50(19-21-52)26-28-13-16-51(17-14-28)34-6-9-36-37(25-34)42(57)53(41(36)56)38-10-11-39(54)49-40(38)55/h4-9,12,15,22-25,28,38H,10-11,13-14,16-21,26-27H2,1-2H3,(H,49,54,55)
• InChIKey: NWROXDLISJYJIO-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 132.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.35
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 172511557) is 5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)n3)cc2)c1.

What is the InChIKey of 5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is NWROXDLISJYJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClN8O5/c1-44(2,30-22-31(45)24-33(23-30)46-3)29-4-7-35(8-5-29)58-27-32-12-15-47-43(48-32)52-20-18-50(19-21-52)26-28-13-16-51(17-14-28)34-6-9-36-37(25-34)42(57)53(41(36)56)38-10-11-39(54)49-40(38)55/h4-9,12,15,22-25,28,38H,10-11,13-14,16-21,26-27H2,1-2H3,(H,49,54,55).

What are the key properties of 5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 801.35 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 172511557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).