5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H45ClN8O5 — CID 166046311

About 5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166046311) has the molecular formula C44H45ClN8O5 and a molecular weight of 801.35 g/mol. Its IUPAC name is 5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166046311
• Molecular Formula: C44H45ClN8O5
• Molecular Weight: 801.35 g/mol
• Exact Mass: 800.32
• IUPAC Name: 5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CC6CN(C7CN(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)CC6C5)cc4)CC3)C2)cc1Cl
• InChI: InChI=1S/C44H45ClN8O5/c1-46-37-9-7-32(19-36(37)45)49-17-14-44(26-49)12-15-48(16-13-44)41(56)27-2-4-30(5-3-27)50-20-28-22-51(23-29(28)21-50)33-24-52(25-33)31-6-8-34-35(18-31)43(58)53(42(34)57)38-10-11-39(54)47-40(38)55/h2-9,18-19,28-29,33,38H,10-17,20-26H2,(H,47,54,55)
• InChIKey: PIIWJSBFUSKNCS-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 121.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	801.35
LogP ≤ 5	4.68
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-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166046311) is 5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CC6CN(C7CN(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)CC6C5)cc4)CC3)C2)cc1Cl.

What is the InChIKey of 5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PIIWJSBFUSKNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClN8O5/c1-46-37-9-7-32(19-36(37)45)49-17-14-44(26-49)12-15-48(16-13-44)41(56)27-2-4-30(5-3-27)50-20-28-22-51(23-29(28)21-50)33-24-52(25-33)31-6-8-34-35(18-31)43(58)53(42(34)57)38-10-11-39(54)47-40(38)55/h2-9,18-19,28-29,33,38H,10-17,20-26H2,(H,47,54,55).

What are the key properties of 5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 801.35 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166046311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).