4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C49H59FN6O8 — CID 158609990

About 4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 158609990) has the molecular formula C49H59FN6O8 and a molecular weight of 879.04 g/mol. Its IUPAC name is 4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
• PubChem CID: 158609990
• Molecular Formula: C49H59FN6O8
• Molecular Weight: 879.04 g/mol
• Exact Mass: 878.44
• IUPAC Name: 4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
• SMILES: CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN3CCC(OCCCc4cccc5c4n(C)c(=O)n5C4CCC(=O)CC4=O)CC3)CC2)c2cc(C(N)=O)c(OC)cc12
• InChI: InChI=1S/C49H59FN6O8/c1-4-35-39(53-47(60)44(35)50)28-64-48-37-25-43(62-3)38(46(51)59)24-36(37)32(26-52-48)15-14-29-10-12-30(13-11-29)27-55-20-18-34(19-21-55)63-22-6-8-31-7-5-9-41-45(31)54(2)49(61)56(41)40-17-16-33(57)23-42(40)58/h5,7,9,24-26,29-30,34-35,39-40,44H,4,6,8,10-13,16-23,27-28H2,1-3H3,(H2,51,59)(H,53,60)/t29?,30?,35-,39+,40?,44-/m0/s1
• InChIKey: HWSCYZDQNKAERV-LXENDTQLSA-N
• XLogP: 5.37
• TPSA: 177.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.04
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The IUPAC name of 4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 158609990) is 4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,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-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The canonical SMILES for 4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN3CCC(OCCCc4cccc5c4n(C)c(=O)n5C4CCC(=O)CC4=O)CC3)CC2)c2cc(C(N)=O)c(OC)cc12.

What is the InChIKey of 4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The InChIKey is HWSCYZDQNKAERV-LXENDTQLSA-N. The full InChI is InChI=1S/C49H59FN6O8/c1-4-35-39(53-47(60)44(35)50)28-64-48-37-25-43(62-3)38(46(51)59)24-36(37)32(26-52-48)15-14-29-10-12-30(13-11-29)27-55-20-18-34(19-21-55)63-22-6-8-31-7-5-9-41-45(31)54(2)49(61)56(41)40-17-16-33(57)23-42(40)58/h5,7,9,24-26,29-30,34-35,39-40,44H,4,6,8,10-13,16-23,27-28H2,1-3H3,(H2,51,59)(H,53,60)/t29?,30?,35-,39+,40?,44-/m0/s1.

What are the key properties of 4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 879.04 g/mol, XLogP of 5.37, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 158609990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).