1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide

C50H59FN6O9 — CID 166800764

IUPAC1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN3CCC(OCCC#Cc4ccc([C@H]5CN(C6CCC(=O)NC6O)C(=O)O5)cc4)CC3)CC2)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C50H59FN6O9/c1-3-36-40(54-48(61)45(36)51)29-65-49-38-25-42(63-2)39(46(52)59)24-37(38)34(26-53-49)16-13-31-7-9-32(10-8-31)27-56-21-19-35(20-22-56)64-23-5-4-6-30-11-14-33(15-12-30)43-28-57(50(62)66-43)41-17-18-44(58)55-47(41)60/h11-12,14-15,24-26,31-32,35-36,40-41,43,45,47,60H,3,5,7-10,17-23,27-29H2,1-2H3,(H2,52,59)(H,54,61)(H,55,58)/t31?,32?,36-,40+,41?,43+,45-,47?/m0/s1
InChIKeyCEHBVEVXVLCOAF-XGJMAIMSSA-N
MW907.05 g/mol
LogP4.75
Rot. Bonds13

About 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide

1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 166800764) has the molecular formula C50H59FN6O9 and a molecular weight of 907.05 g/mol. Its IUPAC name is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide
PubChem CID166800764
Molecular FormulaC50H59FN6O9
Molecular Weight907.05 g/mol
Exact Mass906.43
IUPAC Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN3CCC(OCCC#Cc4ccc([C@H]5CN(C6CCC(=O)NC6O)C(=O)O5)cc4)CC3)CC2)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C50H59FN6O9/c1-3-36-40(54-48(61)45(36)51)29-65-49-38-25-42(63-2)39(46(52)59)24-37(38)34(26-53-49)16-13-31-7-9-32(10-8-31)27-56-21-19-35(20-22-56)64-23-5-4-6-30-11-14-33(15-12-30)43-28-57(50(62)66-43)41-17-18-44(58)55-47(41)60/h11-12,14-15,24-26,31-32,35-36,40-41,43,45,47,60H,3,5,7-10,17-23,27-29H2,1-2H3,(H2,52,59)(H,54,61)(H,55,58)/t31?,32?,36-,40+,41?,43+,45-,47?/m0/s1
InChIKeyCEHBVEVXVLCOAF-XGJMAIMSSA-N
XLogP4.75
TPSA194.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.05
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide (CID 166800764) is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN3CCC(OCCC#Cc4ccc([C@H]5CN(C6CCC(=O)NC6O)C(=O)O5)cc4)CC3)CC2)c2cc(C(N)=O)c(OC)cc12.
What is the InChIKey of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is CEHBVEVXVLCOAF-XGJMAIMSSA-N. The full InChI is InChI=1S/C50H59FN6O9/c1-3-36-40(54-48(61)45(36)51)29-65-49-38-25-42(63-2)39(46(52)59)24-37(38)34(26-53-49)16-13-31-7-9-32(10-8-31)27-56-21-19-35(20-22-56)64-23-5-4-6-30-11-14-33(15-12-30)43-28-57(50(62)66-43)41-17-18-44(58)55-47(41)60/h11-12,14-15,24-26,31-32,35-36,40-41,43,45,47,60H,3,5,7-10,17-23,27-29H2,1-2H3,(H2,52,59)(H,54,61)(H,55,58)/t31?,32?,36-,40+,41?,43+,45-,47?/m0/s1.
What are the key properties of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide?
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 907.05 g/mol, XLogP of 4.75, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-[4-[[4-[4-[4-[(5S)-3-(2-hydroxy-6-oxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]ethynyl]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 166800764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).