3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H41FN10O4 — CID 146411054

About 3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146411054) has the molecular formula C40H41FN10O4 and a molecular weight of 744.83 g/mol. Its IUPAC name is 3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146411054
• Molecular Formula: C40H41FN10O4
• Molecular Weight: 744.83 g/mol
• Exact Mass: 744.33
• IUPAC Name: 3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(C(=O)CNc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
• InChI: InChI=1S/C40H41FN10O4/c41-27-5-1-4-25(20-27)32-7-3-15-50(32)34(42)12-13-35-44-22-31(45-35)30-6-2-8-36(46-30)48-16-18-49(19-17-48)38(53)23-43-28-9-10-29-26(21-28)24-51(40(29)55)33-11-14-37(52)47-39(33)54/h1-2,4-6,8-10,12-13,20-22,32-33,42-43H,3,7,11,14-19,23-24H2,(H,44,45)(H,47,52,54)/b13-12-,42-34-
• InChIKey: AGZAXWLNLOMFAG-XCYYAEFNSA-N
• XLogP: 3.96
• TPSA: 170.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.83
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146411054) is 3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(C(=O)CNc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)n2)[nH]1)N1CCCC1c1cccc(F)c1.

What is the InChIKey of 3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AGZAXWLNLOMFAG-XCYYAEFNSA-N. The full InChI is InChI=1S/C40H41FN10O4/c41-27-5-1-4-25(20-27)32-7-3-15-50(32)34(42)12-13-35-44-22-31(45-35)30-6-2-8-36(46-30)48-16-18-49(19-17-48)38(53)23-43-28-9-10-29-26(21-28)24-51(40(29)55)33-11-14-37(52)47-39(33)54/h1-2,4-6,8-10,12-13,20-22,32-33,42-43H,3,7,11,14-19,23-24H2,(H,44,45)(H,47,52,54)/b13-12-,42-34-.

What are the key properties of 3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 744.83 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146411054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).