3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C52H54FN9O6 — CID 155787473

About 3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155787473) has the molecular formula C52H54FN9O6 and a molecular weight of 920.06 g/mol. Its IUPAC name is 3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155787473
• Molecular Formula: C52H54FN9O6
• Molecular Weight: 920.06 g/mol
• Exact Mass: 919.42
• IUPAC Name: 3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(CCCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cn2)c1=O
• InChI: InChI=1S/C52H54FN9O6/c1-58-29-35(37-7-6-10-44(40(37)31-63)61-20-17-33-25-34(32-11-12-32)26-41(53)48(33)52(61)68)27-43(51(58)67)56-46-15-13-36(28-55-46)60-23-21-59(22-24-60)19-4-2-3-18-54-42-9-5-8-38-39(42)30-62(50(38)66)45-14-16-47(64)57-49(45)65/h5-10,13,15,17,20,25-29,32,45,54,63H,2-4,11-12,14,16,18-19,21-24,30-31H2,1H3,(H,55,56)(H,57,64,65)
• InChIKey: JFAATQFAYKWLGZ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 174.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.06
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155787473) is 3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(CCCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cn2)c1=O.

What is the InChIKey of 3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JFAATQFAYKWLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54FN9O6/c1-58-29-35(37-7-6-10-44(40(37)31-63)61-20-17-33-25-34(32-11-12-32)26-41(53)48(33)52(61)68)27-43(51(58)67)56-46-15-13-36(28-55-46)60-23-21-59(22-24-60)19-4-2-3-18-54-42-9-5-8-38-39(42)30-62(50(38)66)45-14-16-47(64)57-49(45)65/h5-10,13,15,17,20,25-29,32,45,54,63H,2-4,11-12,14,16,18-19,21-24,30-31H2,1H3,(H,55,56)(H,57,64,65).

What are the key properties of 3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 920.06 g/mol, XLogP of 6.17, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155787473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).