3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione

C44H51FN10O5 — CID 146410515

About 3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione

3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 146410515) has the molecular formula C44H51FN10O5 and a molecular weight of 818.95 g/mol. Its IUPAC name is 3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146410515
• Molecular Formula: C44H51FN10O5
• Molecular Weight: 818.95 g/mol
• Exact Mass: 818.40
• IUPAC Name: 3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCOCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5(C)O)CC3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
• InChI: InChI=1S/C44H51FN10O5/c1-44(59)33-12-11-31(27-32(33)43(58)55(44)37-13-16-41(56)51-42(37)57)47-17-5-24-60-25-23-52-19-21-53(22-20-52)40-10-3-8-34(50-40)35-28-48-39(49-35)15-14-38(46)54-18-4-9-36(54)29-6-2-7-30(45)26-29/h2-3,6-8,10-12,14-15,26-28,36-37,46-47,59H,4-5,9,13,16-25H2,1H3,(H,48,49)(H,51,56,57)/b15-14-,46-38-/t36-,37?,44?/m1/s1
• InChIKey: FBKBEKDKYBOLHX-UAFKLLAMSA-N
• XLogP: 4.51
• TPSA: 183.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.95
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione (CID 146410515) is 3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione is [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCOCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5(C)O)CC3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.

What is the InChIKey of 3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FBKBEKDKYBOLHX-UAFKLLAMSA-N. The full InChI is InChI=1S/C44H51FN10O5/c1-44(59)33-12-11-31(27-32(33)43(58)55(44)37-13-16-41(56)51-42(37)57)47-17-5-24-60-25-23-52-19-21-53(22-20-52)40-10-3-8-34(50-40)35-28-48-39(49-35)15-14-38(46)54-18-4-9-36(54)29-6-2-7-30(45)26-29/h2-3,6-8,10-12,14-15,26-28,36-37,46-47,59H,4-5,9,13,16-25H2,1H3,(H,48,49)(H,51,56,57)/b15-14-,46-38-/t36-,37?,44?/m1/s1.

What are the key properties of 3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione?

3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 818.95 g/mol, XLogP of 4.51, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146410515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).