4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C47H59FN10O8 — CID 162109234

IUPAC4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(-c2ncn(C3CCC(CN(C)CCCOCCCc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)n2)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C47H59FN10O8/c1-5-30-35(52-45(62)40(30)48)25-66-46-32-22-38(64-4)33(42(49)60)21-31(32)34(23-50-46)43-51-26-57(54-43)29-14-12-27(13-15-29)24-55(2)18-8-20-65-19-7-10-28-9-6-11-36-41(28)56(3)47(63)58(36)37-16-17-39(59)53-44(37)61/h6,9,11,21-23,26-27,29-30,35,37,40H,5,7-8,10,12-20,24-25H2,1-4H3,(H2,49,60)(H,52,62)(H,53,59,61)/t27?,29?,30-,35+,37?,40-/m0/s1
InChIKeyZFXUHUQIYQRNNW-NLOLYTTESA-N
MW911.05 g/mol
LogP4.18
Rot. Bonds19

About 4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 162109234) has the molecular formula C47H59FN10O8 and a molecular weight of 911.05 g/mol. Its IUPAC name is 4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID162109234
Molecular FormulaC47H59FN10O8
Molecular Weight911.05 g/mol
Exact Mass910.45
IUPAC Name4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(-c2ncn(C3CCC(CN(C)CCCOCCCc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)n2)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C47H59FN10O8/c1-5-30-35(52-45(62)40(30)48)25-66-46-32-22-38(64-4)33(42(49)60)21-31(32)34(23-50-46)43-51-26-57(54-43)29-14-12-27(13-15-29)24-55(2)18-8-20-65-19-7-10-28-9-6-11-36-41(28)56(3)47(63)58(36)37-16-17-39(59)53-44(37)61/h6,9,11,21-23,26-27,29-30,35,37,40H,5,7-8,10,12-20,24-25H2,1-4H3,(H2,49,60)(H,52,62)(H,53,59,61)/t27?,29?,30-,35+,37?,40-/m0/s1
InChIKeyZFXUHUQIYQRNNW-NLOLYTTESA-N
XLogP4.18
TPSA219.82 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.05
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 162109234) is 4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-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(-c2ncn(C3CCC(CN(C)CCCOCCCc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)n2)c2cc(C(N)=O)c(OC)cc12.
What is the InChIKey of 4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is ZFXUHUQIYQRNNW-NLOLYTTESA-N. The full InChI is InChI=1S/C47H59FN10O8/c1-5-30-35(52-45(62)40(30)48)25-66-46-32-22-38(64-4)33(42(49)60)21-31(32)34(23-50-46)43-51-26-57(54-43)29-14-12-27(13-15-29)24-55(2)18-8-20-65-19-7-10-28-9-6-11-36-41(28)56(3)47(63)58(36)37-16-17-39(59)53-44(37)61/h6,9,11,21-23,26-27,29-30,35,37,40H,5,7-8,10,12-20,24-25H2,1-4H3,(H2,49,60)(H,52,62)(H,53,59,61)/t27?,29?,30-,35+,37?,40-/m0/s1.
What are the key properties of 4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 911.05 g/mol, XLogP of 4.18, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]-1,2,4-triazol-3-yl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 162109234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).