5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H44ClN7O7 — CID 167417619

About 5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167417619) has the molecular formula C43H44ClN7O7 and a molecular weight of 806.32 g/mol. Its IUPAC name is 5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167417619
• Molecular Formula: C43H44ClN7O7
• Molecular Weight: 806.32 g/mol
• Exact Mass: 805.30
• IUPAC Name: 5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(OC2CCC(N3Cc4nc(N5CCC(OC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ccc4C3=O)CC2)cc1Cl
• InChI: InChI=1S/C43H44ClN7O7/c1-45-35-10-7-30(23-34(35)44)58-27-5-2-25(3-6-27)50-24-36-32(41(50)54)9-12-38(46-36)49-20-16-29(17-21-49)57-28-14-18-48(19-15-28)26-4-8-31-33(22-26)43(56)51(42(31)55)37-11-13-39(52)47-40(37)53/h4,7-10,12,22-23,25,27-29,37H,2-3,5-6,11,13-21,24H2,(H,47,52,53)
• InChIKey: KDFMGGSYDMTHCE-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 146.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.32
LogP ≤ 5	5.69
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-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167417619) is 5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(OC2CCC(N3Cc4nc(N5CCC(OC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ccc4C3=O)CC2)cc1Cl.

What is the InChIKey of 5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is KDFMGGSYDMTHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClN7O7/c1-45-35-10-7-30(23-34(35)44)58-27-5-2-25(3-6-27)50-24-36-32(41(50)54)9-12-38(46-36)49-20-16-29(17-21-49)57-28-14-18-48(19-15-28)26-4-8-31-33(22-26)43(56)51(42(31)55)37-11-13-39(52)47-40(37)53/h4,7-10,12,22-23,25,27-29,37H,2-3,5-6,11,13-21,24H2,(H,47,52,53).

What are the key properties of 5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 806.32 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167417619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).