5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H43ClN6O6 — CID 169022583

About 5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 169022583) has the molecular formula C44H43ClN6O6 and a molecular weight of 787.32 g/mol. Its IUPAC name is 5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 169022583
• Molecular Formula: C44H43ClN6O6
• Molecular Weight: 787.32 g/mol
• Exact Mass: 786.29
• IUPAC Name: 5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(OC2CCCN(C(=O)c3ccc(C#CC4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)C2)cc1Cl
• InChI: InChI=1S/C44H43ClN6O6/c1-46-38-13-11-33(26-37(38)45)57-34-3-2-20-50(27-34)42(54)30-8-6-28(7-9-30)4-5-29-16-21-48(22-17-29)31-18-23-49(24-19-31)32-10-12-35-36(25-32)44(56)51(43(35)55)39-14-15-40(52)47-41(39)53/h6-13,25-26,29,31,34,39H,2-3,14-24,27H2,(H,47,52,53)
• InChIKey: ZCHMFNOFNCXBHC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 123.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.32
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 169022583) is 5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(OC2CCCN(C(=O)c3ccc(C#CC4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)C2)cc1Cl.

What is the InChIKey of 5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ZCHMFNOFNCXBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43ClN6O6/c1-46-38-13-11-33(26-37(38)45)57-34-3-2-20-50(27-34)42(54)30-8-6-28(7-9-30)4-5-29-16-21-48(22-17-29)31-18-23-49(24-19-31)32-10-12-35-36(25-32)44(56)51(43(35)55)39-14-15-40(52)47-41(39)53/h6-13,25-26,29,31,34,39H,2-3,14-24,27H2,(H,47,52,53).

What are the key properties of 5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 787.32 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 169022583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).