(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide

C50H52Cl2FN7O6 — CID 164592181

About (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164592181) has the molecular formula C50H52Cl2FN7O6 and a molecular weight of 936.91 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 164592181
• Molecular Formula: C50H52Cl2FN7O6
• Molecular Weight: 936.91 g/mol
• Exact Mass: 935.33
• IUPAC Name: (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(C(=O)N2CC3CN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3C2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C50H52Cl2FN7O6/c1-49(2,3)19-40-50(25-54-37-18-30(51)9-12-34(37)50)42(33-6-5-7-35(52)43(33)53)44(56-40)46(63)55-36-13-8-26(17-39(36)66-4)47(64)59-22-28-20-58(21-29(28)23-59)31-10-11-32-27(16-31)24-60(48(32)65)38-14-15-41(61)57-45(38)62/h5-13,16-18,28-29,38,40,42,44,54,56H,14-15,19-25H2,1-4H3,(H,55,63)(H,57,61,62)/t28?,29?,38?,40-,42-,44+,50-/m0/s1
• InChIKey: JGCPFQCIABSGGT-WDTYMGJBSA-N
• XLogP: 6.97
• TPSA: 152.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.91
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide (CID 164592181) is (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(=O)N2CC3CN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3C2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is JGCPFQCIABSGGT-WDTYMGJBSA-N. The full InChI is InChI=1S/C50H52Cl2FN7O6/c1-49(2,3)19-40-50(25-54-37-18-30(51)9-12-34(37)50)42(33-6-5-7-35(52)43(33)53)44(56-40)46(63)55-36-13-8-26(17-39(36)66-4)47(64)59-22-28-20-58(21-29(28)23-59)31-10-11-32-27(16-31)24-60(48(32)65)38-14-15-41(61)57-45(38)62/h5-13,16-18,28-29,38,40,42,44,54,56H,14-15,19-25H2,1-4H3,(H,55,63)(H,57,61,62)/t28?,29?,38?,40-,42-,44+,50-/m0/s1.

What are the key properties of (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 936.91 g/mol, XLogP of 6.97, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164592181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).