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

C42H44ClN7O6 — CID 169022584

About 5-[4-[[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazin-1-yl]methyl]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]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 169022584) has the molecular formula C42H44ClN7O6 and a molecular weight of 778.31 g/mol. Its IUPAC name is 5-[4-[[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]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-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 169022584
• Molecular Formula: C42H44ClN7O6
• Molecular Weight: 778.31 g/mol
• Exact Mass: 777.30
• IUPAC Name: 5-[4-[[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(N4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)CC2)cc1Cl
• InChI: InChI=1S/C42H44ClN7O6/c1-44-36-9-7-32(25-35(36)43)56-31-14-18-49(19-15-31)40(53)28-2-4-29(5-3-28)48-22-20-46(21-23-48)26-27-12-16-47(17-13-27)30-6-8-33-34(24-30)42(55)50(41(33)54)37-10-11-38(51)45-39(37)52/h2-9,24-25,27,31,37H,10-23,26H2,(H,45,51,52)
• InChIKey: STJDICVBVRCMNN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 127.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.31
LogP ≤ 5	5.01
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]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-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 169022584) is 5-[4-[[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]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-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]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-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(N4CCN(CC5CCN(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]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is STJDICVBVRCMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClN7O6/c1-44-36-9-7-32(25-35(36)43)56-31-14-18-49(19-15-31)40(53)28-2-4-29(5-3-28)48-22-20-46(21-23-48)26-27-12-16-47(17-13-27)30-6-8-33-34(24-30)42(55)50(41(33)54)37-10-11-38(51)45-39(37)52/h2-9,24-25,27,31,37H,10-23,26H2,(H,45,51,52).

What are the key properties of 5-[4-[[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazin-1-yl]methyl]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]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 778.31 g/mol, XLogP of 5.01, 8 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]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 169022584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).