6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C46H45ClN6O5 — CID 166046249

About 6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 166046249) has the molecular formula C46H45ClN6O5 and a molecular weight of 797.36 g/mol. Its IUPAC name is 6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 166046249
• Molecular Formula: C46H45ClN6O5
• Molecular Weight: 797.36 g/mol
• Exact Mass: 796.31
• IUPAC Name: 6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CCC3(CCN(C(=O)c4ccc(C#CC5CCC(CN6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)cc4)CC3)C2)cc1Cl
• InChI: InChI=1S/C46H45ClN6O5/c1-48-39-13-12-35(24-38(39)47)52-21-18-46(28-52)16-19-51(20-17-46)43(56)32-10-8-30(9-11-32)3-2-29-4-6-31(7-5-29)25-50-26-33-22-36-37(23-34(33)27-50)45(58)53(44(36)57)40-14-15-41(54)49-42(40)55/h8-13,22-24,29,31,40H,4-7,14-21,25-28H2,(H,49,54,55)
• InChIKey: LNXSLURTZDRCFF-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 114.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.36
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 166046249) is 6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CCC3(CCN(C(=O)c4ccc(C#CC5CCC(CN6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)cc4)CC3)C2)cc1Cl.

What is the InChIKey of 6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is LNXSLURTZDRCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45ClN6O5/c1-48-39-13-12-35(24-38(39)47)52-21-18-46(28-52)16-19-51(20-17-46)43(56)32-10-8-30(9-11-32)3-2-29-4-6-31(7-5-29)25-50-26-33-22-36-37(23-34(33)27-50)45(58)53(44(36)57)40-14-15-41(54)49-42(40)55/h8-13,22-24,29,31,40H,4-7,14-21,25-28H2,(H,49,54,55).

What are the key properties of 6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 797.36 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethynyl]cyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 166046249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).