5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C41H40FN9O4 — CID 146410984

About 5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 146410984) has the molecular formula C41H40FN9O4 and a molecular weight of 741.83 g/mol. Its IUPAC name is 5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 146410984
• Molecular Formula: C41H40FN9O4
• Molecular Weight: 741.83 g/mol
• Exact Mass: 741.32
• IUPAC Name: 5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(C(=O)C#Cc4ccc5c(c4)CN(C4CCC(O)NC4=O)C5=O)CC3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
• InChI: InChI=1S/C41H40FN9O4/c42-29-5-1-4-27(23-29)33-7-3-17-50(33)35(43)13-14-36-44-24-32(45-36)31-6-2-8-37(46-31)48-18-20-49(21-19-48)39(53)16-10-26-9-11-30-28(22-26)25-51(41(30)55)34-12-15-38(52)47-40(34)54/h1-2,4-6,8-9,11,13-14,22-24,33-34,38,43,52H,3,7,12,15,17-21,25H2,(H,44,45)(H,47,54)/b14-13-,43-35-/t33-,34?,38?/m1/s1
• InChIKey: ANHJFXQTLNCKHR-CYZRFCCTSA-N
• XLogP: 3.69
• TPSA: 161.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.83
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 146410984) is 5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one is [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(C(=O)C#Cc4ccc5c(c4)CN(C4CCC(O)NC4=O)C5=O)CC3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.

What is the InChIKey of 5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is ANHJFXQTLNCKHR-CYZRFCCTSA-N. The full InChI is InChI=1S/C41H40FN9O4/c42-29-5-1-4-27(23-29)33-7-3-17-50(33)35(43)13-14-36-44-24-32(45-36)31-6-2-8-37(46-31)48-18-20-49(21-19-48)39(53)16-10-26-9-11-30-28(22-26)25-51(41(30)55)34-12-15-38(52)47-40(34)54/h1-2,4-6,8-9,11,13-14,22-24,33-34,38,43,52H,3,7,12,15,17-21,25H2,(H,44,45)(H,47,54)/b14-13-,43-35-/t33-,34?,38?/m1/s1.

What are the key properties of 5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 741.83 g/mol, XLogP of 3.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[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]-3-oxoprop-1-ynyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 146410984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).