4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H55FN8O5 — CID 154675434

About 4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 154675434) has the molecular formula C45H55FN8O5 and a molecular weight of 806.98 g/mol. Its IUPAC name is 4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 154675434
• Molecular Formula: C45H55FN8O5
• Molecular Weight: 806.98 g/mol
• Exact Mass: 806.43
• IUPAC Name: 4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CC4CCN(C(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
• InChI: InChI=1S/C45H55FN8O5/c1-29-6-4-8-36(46)34(29)26-51-27-35(39(28-51)49(2)3)31-10-12-32(13-11-31)52-22-20-50(21-23-52)25-30-16-18-53(19-17-30)41(56)24-47-37-9-5-7-33-42(37)45(59)54(44(33)58)38-14-15-40(55)48-43(38)57/h4-13,30,35,38-39,47H,14-28H2,1-3H3,(H,48,55,57)/t35-,38?,39+/m1/s1
• InChIKey: OFGMCKWXFXCVGO-QCCIZYBZSA-N
• XLogP: 3.54
• TPSA: 128.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.98
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 154675434) is 4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CC4CCN(C(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1.

What is the InChIKey of 4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is OFGMCKWXFXCVGO-QCCIZYBZSA-N. The full InChI is InChI=1S/C45H55FN8O5/c1-29-6-4-8-36(46)34(29)26-51-27-35(39(28-51)49(2)3)31-10-12-32(13-11-31)52-22-20-50(21-23-52)25-30-16-18-53(19-17-30)41(56)24-47-37-9-5-7-33-42(37)45(59)54(44(33)58)38-14-15-40(55)48-43(38)57/h4-13,30,35,38-39,47H,14-28H2,1-3H3,(H,48,55,57)/t35-,38?,39+/m1/s1.

What are the key properties of 4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 806.98 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 154675434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).