5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H46ClN7O6 — CID 169022738

About 5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 169022738) has the molecular formula C44H46ClN7O6 and a molecular weight of 804.35 g/mol. Its IUPAC name is 5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 169022738
• Molecular Formula: C44H46ClN7O6
• Molecular Weight: 804.35 g/mol
• Exact Mass: 803.32
• IUPAC Name: 5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(N4CCC5(CC4)CN(C4CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC4)C5)cc3)CC2)cc1Cl
• InChI: InChI=1S/C44H46ClN7O6/c1-46-37-9-7-33(25-36(37)45)58-32-14-20-50(21-15-32)41(55)28-2-4-29(5-3-28)49-22-16-44(17-23-49)26-51(27-44)30-12-18-48(19-13-30)31-6-8-34-35(24-31)43(57)52(42(34)56)38-10-11-39(53)47-40(38)54/h2-9,24-25,30,32,38H,10-23,26-27H2,(H,47,53,54)
• InChIKey: NPRQBYNPBDCBOL-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 127.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.35
LogP ≤ 5	5.55
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-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 169022738) is 5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(N4CCC5(CC4)CN(C4CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC4)C5)cc3)CC2)cc1Cl.

What is the InChIKey of 5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is NPRQBYNPBDCBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46ClN7O6/c1-46-37-9-7-33(25-36(37)45)58-32-14-20-50(21-15-32)41(55)28-2-4-29(5-3-28)49-22-16-44(17-23-49)26-51(27-44)30-12-18-48(19-13-30)31-6-8-34-35(24-31)43(57)52(42(34)56)38-10-11-39(53)47-40(38)54/h2-9,24-25,30,32,38H,10-23,26-27H2,(H,47,53,54).

What are the key properties of 5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 804.35 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 169022738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).