3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H49FN10O6 — CID 156735820

About 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156735820) has the molecular formula C47H49FN10O6 and a molecular weight of 868.97 g/mol. Its IUPAC name is 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156735820
• Molecular Formula: C47H49FN10O6
• Molecular Weight: 868.97 g/mol
• Exact Mass: 868.38
• IUPAC Name: 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2cc3n(n2)CCN(CCCCc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)C3)c1=O
• InChI: InChI=1S/C47H49FN10O6/c1-47(2,3)30-18-28-22-50-58(46(64)41(28)36(48)20-30)42-35(26-59)32(13-14-49-42)29-19-37(45(63)54(4)23-29)51-39-21-31-24-55(16-17-57(31)53-39)15-6-5-8-27-9-7-10-33-34(27)25-56(44(33)62)38-11-12-40(60)52-43(38)61/h7,9-10,13-14,18-23,38,59H,5-6,8,11-12,15-17,24-26H2,1-4H3,(H,51,53)(H,52,60,61)
• InChIKey: ZCKDJSMOBBMSGV-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 189.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.97
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156735820) is 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2cc3n(n2)CCN(CCCCc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)C3)c1=O.

What is the InChIKey of 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZCKDJSMOBBMSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49FN10O6/c1-47(2,3)30-18-28-22-50-58(46(64)41(28)36(48)20-30)42-35(26-59)32(13-14-49-42)29-19-37(45(63)54(4)23-29)51-39-21-31-24-55(16-17-57(31)53-39)15-6-5-8-27-9-7-10-33-34(27)25-56(44(33)62)38-11-12-40(60)52-43(38)61/h7,9-10,13-14,18-23,38,59H,5-6,8,11-12,15-17,24-26H2,1-4H3,(H,51,53)(H,52,60,61).

What are the key properties of 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 868.97 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156735820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).