5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H44ClN7O6 — CID 169022545

About 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 169022545) has the molecular formula C43H44ClN7O6 and a molecular weight of 790.32 g/mol. Its IUPAC name is 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 169022545
• Molecular Formula: C43H44ClN7O6
• Molecular Weight: 790.32 g/mol
• Exact Mass: 789.30
• IUPAC Name: 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(OC2C3CCC2CN(C(=O)c2ccc(N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc2)C3)cc1Cl
• InChI: InChI=1S/C43H44ClN7O6/c1-45-36-11-9-32(23-35(36)44)57-39-27-2-3-28(39)25-50(24-27)41(54)26-4-6-29(7-5-26)48-18-20-49(21-19-48)30-14-16-47(17-15-30)31-8-10-33-34(22-31)43(56)51(42(33)55)37-12-13-38(52)46-40(37)53/h4-11,22-23,27-28,30,37,39H,2-3,12-21,24-25H2,(H,46,52,53)
• InChIKey: IXZUHVXEGZCOAY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 127.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.32
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-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 169022545) is 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(OC2C3CCC2CN(C(=O)c2ccc(N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc2)C3)cc1Cl.

What is the InChIKey of 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is IXZUHVXEGZCOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClN7O6/c1-45-36-11-9-32(23-35(36)44)57-39-27-2-3-28(39)25-50(24-27)41(54)26-4-6-29(7-5-26)48-18-20-49(21-19-48)30-14-16-47(17-15-30)31-8-10-33-34(22-31)43(56)51(42(33)55)37-12-13-38(52)46-40(37)53/h4-11,22-23,27-28,30,37,39H,2-3,12-21,24-25H2,(H,46,52,53).

What are the key properties of 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 790.32 g/mol, XLogP of 5.01, 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-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 169022545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).