lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)

C121H142F3LiN20O9S — CID 157285222

IUPAClithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)
SMILESN#CC1CCC(C2c3ccccc3-c3cncn32)CC1.N#CC1CCC(O)CC1.N#CC1CCC(OS(=O)(=O)C(F)(F)F)CC1.NC(=O)C1CCC(C2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC([C@@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC([C@@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC([C@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC([C@H]2c3ccccc3-c3cncn32)CC1.[CH2-]CCC.[Li+]
InChIInChI=1S/5C17H19N3O.C17H17N3.C8H10F3NO3S.C7H11NO.C4H9.Li/c5*18-17(21)12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15-9-19-10-20(15)16;18-9-12-5-7-13(8-6-12)17-15-4-2-1-3-14(15)16-10-19-11-20(16)17;9-8(10,11)16(13,14)15-7-3-1-6(5-12)2-4-7;8-5-6-1-3-7(9)4-2-6;1-3-4-2;/h5*1-4,9-12,16H,5-8H2,(H2,18,21);1-4,10-13,17H,5-8H2;6-7H,1-4H2;6-7,9H,1-4H2;1,3-4H2,2H3;/q;;;;;;;;-1;+1/t4*11?,12?,16-;;;;;;/m1100....../s1
InChIKeyLFHURVZWOPOWGV-LHLXJLTDSA-N
MW2116.60 g/mol
LogP19.13
Rot. Bonds14

About lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)

lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide) (PubChem CID 157285222) has the molecular formula C121H142F3LiN20O9S and a molecular weight of 2116.60 g/mol. Its IUPAC name is lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide).

Molecular Properties

Compound Namelithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)
PubChem CID157285222
Molecular FormulaC121H142F3LiN20O9S
Molecular Weight2116.60 g/mol
Exact Mass2115.11
IUPAC Namelithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)
SMILESN#CC1CCC(C2c3ccccc3-c3cncn32)CC1.N#CC1CCC(O)CC1.N#CC1CCC(OS(=O)(=O)C(F)(F)F)CC1.NC(=O)C1CCC(C2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC([C@@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC([C@@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC([C@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC([C@H]2c3ccccc3-c3cncn32)CC1.[CH2-]CCC.[Li+]
InChIInChI=1S/5C17H19N3O.C17H17N3.C8H10F3NO3S.C7H11NO.C4H9.Li/c5*18-17(21)12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15-9-19-10-20(15)16;18-9-12-5-7-13(8-6-12)17-15-4-2-1-3-14(15)16-10-19-11-20(16)17;9-8(10,11)16(13,14)15-7-3-1-6(5-12)2-4-7;8-5-6-1-3-7(9)4-2-6;1-3-4-2;/h5*1-4,9-12,16H,5-8H2,(H2,18,21);1-4,10-13,17H,5-8H2;6-7H,1-4H2;6-7,9H,1-4H2;1,3-4H2,2H3;/q;;;;;;;;-1;+1/t4*11?,12?,16-;;;;;;/m1100....../s1
InChIKeyLFHURVZWOPOWGV-LHLXJLTDSA-N
XLogP19.13
TPSA457.34 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002116.60
LogP ≤ 519.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide) with MolForge

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Related Compounds

trans-(1R,6R)-2,2-difluoro-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;trans-(1R,6R)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;trans-(1S,6S)-2,2-difluoro-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
CID 159874874
cis-(1S,2S)-4,4-difluoro-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;cis-(1R,2R)-4,4-difluoro-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;cis-(1S,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;cis-(1R,2R)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;trans-(1R,2S)-4,4-difluoro-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;trans-(1S,2R)-4,4-difluoro-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;trans-(1S,2R)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
CID 160486186
CID 160876187
CID 160876187
N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide
CID 145402245
bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)
CID 157180326
2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;trans-(1S,2R)-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;trans-(1S,2R)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;trans-(1R,2S)-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol;trans-(1R,2S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
CID 157315168
2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole
CID 157456472
bis(6,9-difluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6,9-difluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol);9-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole
CID 157575713
(1S)-1-(2-adamantyl)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;(1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;(1R)-1-(2-adamantyl)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;(1R)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-(2-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 157740692
(3S)-3-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2-dimethylpropanamide;(3R)-3-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2-dimethylpropanamide;(3S)-3-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2-dimethylpropanamide;(3R)-3-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2-dimethylpropanamide
CID 157983424
N-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide;N-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-(sulfamoylamino)propanamide;N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]acetamide;N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-3-(sulfamoylamino)propanamide
CID 158079418
4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide
CID 158254324

Frequently Asked Questions

What is the IUPAC name of lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)?
The IUPAC name of lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide) (CID 157285222) is lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide).
What is the SMILES notation for lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)?
The canonical SMILES for lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide) is N#CC1CCC(C2c3ccccc3-c3cncn32)CC1.N#CC1CCC(O)CC1.N#CC1CCC(OS(=O)(=O)C(F)(F)F)CC1.NC(=O)C1CCC(C2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC([C@@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC([C@@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC([C@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC([C@H]2c3ccccc3-c3cncn32)CC1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)?
The InChIKey is LFHURVZWOPOWGV-LHLXJLTDSA-N. The full InChI is InChI=1S/5C17H19N3O.C17H17N3.C8H10F3NO3S.C7H11NO.C4H9.Li/c5*18-17(21)12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15-9-19-10-20(15)16;18-9-12-5-7-13(8-6-12)17-15-4-2-1-3-14(15)16-10-19-11-20(16)17;9-8(10,11)16(13,14)15-7-3-1-6(5-12)2-4-7;8-5-6-1-3-7(9)4-2-6;1-3-4-2;/h5*1-4,9-12,16H,5-8H2,(H2,18,21);1-4,10-13,17H,5-8H2;6-7H,1-4H2;6-7,9H,1-4H2;1,3-4H2,2H3;/q;;;;;;;;-1;+1/t4*11?,12?,16-;;;;;;/m1100....../s1.
What are the key properties of lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)?
lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide) has a molecular weight of 2116.60 g/mol, XLogP of 19.13, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide) is sourced from PubChem (CID 157285222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).