5-[4-[4-[4-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H44ClN7O7 — CID 169022800

About 5-[4-[4-[4-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[4-[4-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 169022800) has the molecular formula C43H44ClN7O7 and a molecular weight of 806.32 g/mol. Its IUPAC name is 5-[4-[4-[4-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-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-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 169022800
• Molecular Formula: C43H44ClN7O7
• Molecular Weight: 806.32 g/mol
• Exact Mass: 805.30
• IUPAC Name: 5-[4-[4-[4-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(OC2C3COCC2CN(C(=O)c2ccc(N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc2)C3)cc1Cl
• InChI: InChI=1S/C43H44ClN7O7/c1-45-36-9-7-32(21-35(36)44)58-39-27-22-50(23-28(39)25-57-24-27)41(54)26-2-4-29(5-3-26)48-16-18-49(19-17-48)30-12-14-47(15-13-30)31-6-8-33-34(20-31)43(56)51(42(33)55)37-10-11-38(52)46-40(37)53/h2-9,20-21,27-28,30,37,39H,10-19,22-25H2,(H,46,52,53)
• InChIKey: JHAVGVRJOIKUPH-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 136.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.32
LogP ≤ 5	4.25
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-[4-[4-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-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-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 169022800) is 5-[4-[4-[4-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-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-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-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-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(OC2C3COCC2CN(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-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is JHAVGVRJOIKUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClN7O7/c1-45-36-9-7-32(21-35(36)44)58-39-27-22-50(23-28(39)25-57-24-27)41(54)26-2-4-29(5-3-26)48-16-18-49(19-17-48)30-12-14-47(15-13-30)31-6-8-33-34(20-31)43(56)51(42(33)55)37-10-11-38(52)46-40(37)53/h2-9,20-21,27-28,30,37,39H,10-19,22-25H2,(H,46,52,53).

What are the key properties of 5-[4-[4-[4-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[4-[4-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 806.32 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 169022800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).