4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C50H56FN7O8 — CID 166800657

About 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 166800657) has the molecular formula C50H56FN7O8 and a molecular weight of 902.04 g/mol. Its IUPAC name is 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
• PubChem CID: 166800657
• Molecular Formula: C50H56FN7O8
• Molecular Weight: 902.04 g/mol
• Exact Mass: 901.42
• IUPAC Name: 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
• SMILES: CC[C@H]1C(COc2ncc(C#CC3CCC(CN(C)Cc4ccc(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6O)cc4)CC3)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
• InChI: InChI=1S/C50H56FN7O8/c1-4-33-39(55-47(62)44(33)51)27-66-48-36-23-41(65-3)37(45(52)60)22-35(36)32(24-54-48)17-16-28-8-12-30(13-9-28)25-57(2)26-31-14-10-29(11-15-31)20-21-53-38-7-5-6-34-43(38)50(64)58(49(34)63)40-18-19-42(59)56-46(40)61/h5-7,10-11,14-15,22-24,28,30,33,39-40,44,49,53,63H,4,8-9,12-13,18-21,25-27H2,1-3H3,(H2,52,60)(H,55,62)(H,56,59,61)/t28?,30?,33-,39?,40?,44-,49?/m0/s1
• InChIKey: PNKWOEUOTPSBDG-FZRYVBAXSA-N
• XLogP: 4.78
• TPSA: 205.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.04
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The IUPAC name of 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 166800657) is 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

What is the SMILES notation for 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The canonical SMILES for 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is CC[C@H]1C(COc2ncc(C#CC3CCC(CN(C)Cc4ccc(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6O)cc4)CC3)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F.

What is the InChIKey of 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The InChIKey is PNKWOEUOTPSBDG-FZRYVBAXSA-N. The full InChI is InChI=1S/C50H56FN7O8/c1-4-33-39(55-47(62)44(33)51)27-66-48-36-23-41(65-3)37(45(52)60)22-35(36)32(24-54-48)17-16-28-8-12-30(13-9-28)25-57(2)26-31-14-10-29(11-15-31)20-21-53-38-7-5-6-34-43(38)50(64)58(49(34)63)40-18-19-42(59)56-46(40)61/h5-7,10-11,14-15,22-24,28,30,33,39-40,44,49,53,63H,4,8-9,12-13,18-21,25-27H2,1-3H3,(H2,52,60)(H,55,62)(H,56,59,61)/t28?,30?,33-,39?,40?,44-,49?/m0/s1.

What are the key properties of 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 902.04 g/mol, XLogP of 4.78, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 166800657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).