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

C44H54FN7O4 — CID 154675372

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

4-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 154675372) has the molecular formula C44H54FN7O4 and a molecular weight of 763.96 g/mol. Its IUPAC name is 4-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 154675372
• Molecular Formula: C44H54FN7O4
• Molecular Weight: 763.96 g/mol
• Exact Mass: 763.42
• IUPAC Name: 4-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCC4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
• InChI: InChI=1S/C44H54FN7O4/c1-29-6-4-8-36(45)34(29)26-49-27-35(39(28-49)47(2)3)31-10-12-32(13-11-31)50-24-22-48(23-25-50)19-16-30-17-20-51(21-18-30)37-9-5-7-33-41(37)44(56)52(43(33)55)38-14-15-40(53)46-42(38)54/h4-13,30,35,38-39H,14-28H2,1-3H3,(H,46,53,54)/t35-,38?,39+/m1/s1
• InChIKey: MAEMHQJAAUQUIR-QCCIZYBZSA-N
• XLogP: 4.49
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.96
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 154675372) is 4-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCC4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1.

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

The InChIKey is MAEMHQJAAUQUIR-QCCIZYBZSA-N. The full InChI is InChI=1S/C44H54FN7O4/c1-29-6-4-8-36(45)34(29)26-49-27-35(39(28-49)47(2)3)31-10-12-32(13-11-31)50-24-22-48(23-25-50)19-16-30-17-20-51(21-18-30)37-9-5-7-33-41(37)44(56)52(43(33)55)38-14-15-40(53)46-42(38)54/h4-13,30,35,38-39H,14-28H2,1-3H3,(H,46,53,54)/t35-,38?,39+/m1/s1.

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

4-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 763.96 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 154675372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).