2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione

C48H54FN7O8 — CID 155455347

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione (PubChem CID 155455347) has the molecular formula C48H54FN7O8 and a molecular weight of 876.00 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione
• PubChem CID: 155455347
• Molecular Formula: C48H54FN7O8
• Molecular Weight: 876.00 g/mol
• Exact Mass: 875.40
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione
• SMILES: CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN3CCC(OCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c2cc3c(cc12)CCNC3=O
• InChI: InChI=1S/C48H54FN7O8/c1-2-32-38(53-45(60)42(32)49)26-64-46-36-22-29-14-17-51-43(58)35(29)23-34(36)30(24-52-46)11-10-27-6-8-28(9-7-27)25-55-19-15-31(16-20-55)63-21-18-50-37-5-3-4-33-41(37)48(62)56(47(33)61)39-12-13-40(57)54-44(39)59/h3-5,22-24,27-28,31-32,38-39,42,50H,2,6-9,12-21,25-26H2,1H3,(H,51,58)(H,53,60)(H,54,57,59)/t27?,28?,32-,38+,39?,42-/m0/s1
• InChIKey: ONYZUBKAPJUGFG-PXSGOFFLSA-N
• XLogP: 3.91
• TPSA: 188.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.00
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione (CID 155455347) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN3CCC(OCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c2cc3c(cc12)CCNC3=O.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione?

The InChIKey is ONYZUBKAPJUGFG-PXSGOFFLSA-N. The full InChI is InChI=1S/C48H54FN7O8/c1-2-32-38(53-45(60)42(32)49)26-64-46-36-22-29-14-17-51-43(58)35(29)23-34(36)30(24-52-46)11-10-27-6-8-28(9-7-27)25-55-19-15-31(16-20-55)63-21-18-50-37-5-3-4-33-41(37)48(62)56(47(33)61)39-12-13-40(57)54-44(39)59/h3-5,22-24,27-28,31-32,38-39,42,50H,2,6-9,12-21,25-26H2,1H3,(H,51,58)(H,53,60)(H,54,57,59)/t27?,28?,32-,38+,39?,42-/m0/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione has a molecular weight of 876.00 g/mol, XLogP of 3.91, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[[4-[2-[1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-6-oxo-8,9-dihydro-7H-pyrido[3,4-g]isoquinolin-4-yl]ethynyl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]isoindole-1,3-dione is sourced from PubChem (CID 155455347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).