5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H53ClN8O5 — CID 166046231

About 5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166046231) has the molecular formula C48H53ClN8O5 and a molecular weight of 857.46 g/mol. Its IUPAC name is 5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166046231
• Molecular Formula: C48H53ClN8O5
• Molecular Weight: 857.46 g/mol
• Exact Mass: 856.38
• IUPAC Name: 5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CCC3(CCN(c4ccc(C(=O)N5C[C@@]6(C)CN(C7CCN(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)C[C@@]6(C)C5)cc4)CC3)C2)cc1Cl
• InChI: InChI=1S/C48H53ClN8O5/c1-46-26-55(33-14-19-52(20-15-33)34-8-10-36-37(24-34)45(62)57(44(36)61)40-12-13-41(58)51-42(40)59)27-47(46,2)29-56(28-46)43(60)31-4-6-32(7-5-31)53-21-16-48(17-22-53)18-23-54(30-48)35-9-11-39(50-3)38(49)25-35/h4-11,24-25,33,40H,12-23,26-30H2,1-2H3,(H,51,58,59)/t40?,46-,47+
• InChIKey: MPOSFQJFDCFXSC-KYUYPEGDSA-N
• XLogP: 6.24
• TPSA: 121.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.46
LogP ≤ 5	6.24
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-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166046231) is 5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CCC3(CCN(c4ccc(C(=O)N5C[C@@]6(C)CN(C7CCN(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)C[C@@]6(C)C5)cc4)CC3)C2)cc1Cl.

What is the InChIKey of 5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is MPOSFQJFDCFXSC-KYUYPEGDSA-N. The full InChI is InChI=1S/C48H53ClN8O5/c1-46-26-55(33-14-19-52(20-15-33)34-8-10-36-37(24-34)45(62)57(44(36)61)40-12-13-41(58)51-42(40)59)27-47(46,2)29-56(28-46)43(60)31-4-6-32(7-5-31)53-21-16-48(17-22-53)18-23-54(30-48)35-9-11-39(50-3)38(49)25-35/h4-11,24-25,33,40H,12-23,26-30H2,1-2H3,(H,51,58,59)/t40?,46-,47+.

What are the key properties of 5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 857.46 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166046231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).