4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C48H59FN8O7 — CID 166800642

About 4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 166800642) has the molecular formula C48H59FN8O7 and a molecular weight of 879.05 g/mol. Its IUPAC name is 4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
• PubChem CID: 166800642
• Molecular Formula: C48H59FN8O7
• Molecular Weight: 879.05 g/mol
• Exact Mass: 878.45
• IUPAC Name: 4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
• SMILES: CCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN(C)C3CCN(Cc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)c2cc(C(N)=O)c(OC)cc12
• InChI: InChI=1S/C48H59FN8O7/c1-5-7-33-37(52-46(61)42(33)49)27-64-47-35-23-40(63-4)36(44(50)59)22-34(35)30(24-51-47)15-14-28-10-12-29(13-11-28)25-54(2)32-18-20-56(21-19-32)26-31-8-6-9-38-43(31)55(3)48(62)57(38)39-16-17-41(58)53-45(39)60/h6,8-9,22-24,28-29,32-33,37,39,42H,5,7,10-13,16-21,25-27H2,1-4H3,(H2,50,59)(H,52,61)(H,53,58,60)/t28?,29?,33-,37+,39?,42-/m0/s1
• InChIKey: HHSVNVBCHICVAD-OTMHZHQESA-N
• XLogP: 4.36
• TPSA: 183.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.05
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The IUPAC name of 4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 166800642) is 4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

What is the SMILES notation for 4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The canonical SMILES for 4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is CCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN(C)C3CCN(Cc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)c2cc(C(N)=O)c(OC)cc12.

What is the InChIKey of 4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The InChIKey is HHSVNVBCHICVAD-OTMHZHQESA-N. The full InChI is InChI=1S/C48H59FN8O7/c1-5-7-33-37(52-46(61)42(33)49)27-64-47-35-23-40(63-4)36(44(50)59)22-34(35)30(24-51-47)15-14-28-10-12-29(13-11-28)25-54(2)32-18-20-56(21-19-32)26-31-8-6-9-38-43(31)55(3)48(62)57(38)39-16-17-41(58)53-45(39)60/h6,8-9,22-24,28-29,32-33,37,39,42H,5,7,10-13,16-21,25-27H2,1-4H3,(H2,50,59)(H,52,61)(H,53,58,60)/t28?,29?,33-,37+,39?,42-/m0/s1.

What are the key properties of 4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 879.05 g/mol, XLogP of 4.36, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-4-fluoro-5-oxo-3-propylpyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 166800642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).