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

C42H42ClN7O7 — CID 169022760

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

5-[4-[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 169022760) has the molecular formula C42H42ClN7O7 and a molecular weight of 792.29 g/mol. Its IUPAC name is 5-[4-[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 169022760
• Molecular Formula: C42H42ClN7O7
• Molecular Weight: 792.29 g/mol
• Exact Mass: 791.28
• IUPAC Name: 5-[4-[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(N4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)CC2)cc1Cl
• InChI: InChI=1S/C42H42ClN7O7/c1-44-35-9-7-31(25-34(35)43)57-30-14-18-48(19-15-30)39(53)26-2-4-28(5-3-26)47-20-22-49(23-21-47)40(54)27-12-16-46(17-13-27)29-6-8-32-33(24-29)42(56)50(41(32)55)36-10-11-37(51)45-38(36)52/h2-9,24-25,27,30,36H,10-23H2,(H,45,51,52)
• InChIKey: ITWWSULDROFUSH-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 144.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.29
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 5-[4-[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 169022760) is 5-[4-[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(N4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)CC2)cc1Cl.

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

The InChIKey is ITWWSULDROFUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42ClN7O7/c1-44-35-9-7-31(25-34(35)43)57-30-14-18-48(19-15-30)39(53)26-2-4-28(5-3-26)47-20-22-49(23-21-47)40(54)27-12-16-46(17-13-27)29-6-8-32-33(24-29)42(56)50(41(32)55)36-10-11-37(51)45-38(36)52/h2-9,24-25,27,30,36H,10-23H2,(H,45,51,52).

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

5-[4-[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 792.29 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 169022760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).