5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H52FN7O4 — CID 155056933

About 5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155056933) has the molecular formula C43H52FN7O4 and a molecular weight of 749.93 g/mol. Its IUPAC name is 5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155056933
• Molecular Formula: C43H52FN7O4
• Molecular Weight: 749.93 g/mol
• Exact Mass: 749.41
• IUPAC Name: 5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(NCCNCCC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C43H52FN7O4/c1-48(2)38-26-50(36-13-8-29-4-3-5-35(44)40(29)36)25-34(38)28-6-9-30(10-7-28)46-21-20-45-19-16-27-17-22-49(23-18-27)31-11-12-32-33(24-31)43(55)51(42(32)54)37-14-15-39(52)47-41(37)53/h3-7,9-12,24,27,34,36-38,45-46H,8,13-23,25-26H2,1-2H3,(H,47,52,53)/t34-,36?,37?,38+/m1/s1
• InChIKey: GAXOCXLASOTQIB-MNALTYRASA-N
• XLogP: 4.55
• TPSA: 117.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.93
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155056933) is 5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(NCCNCCC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of 5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is GAXOCXLASOTQIB-MNALTYRASA-N. The full InChI is InChI=1S/C43H52FN7O4/c1-48(2)38-26-50(36-13-8-29-4-3-5-35(44)40(29)36)25-34(38)28-6-9-30(10-7-28)46-21-20-45-19-16-27-17-22-49(23-18-27)31-11-12-32-33(24-31)43(55)51(42(32)54)37-14-15-39(52)47-41(37)53/h3-7,9-12,24,27,34,36-38,45-46H,8,13-23,25-26H2,1-2H3,(H,47,52,53)/t34-,36?,37?,38+/m1/s1.

What are the key properties of 5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 749.93 g/mol, XLogP of 4.55, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155056933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).