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)

C68H76N12O4 — CID 162023994

IUPACbis(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)
SMILESNC(=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
InChIInChI=1S/4C17H19N3O/c4*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/h4*1-4,9-12,16H,5-8H2,(H2,18,21)/t4*11?,12?,16-/m1100/s1
InChIKeyYVCVPYGYPCGLMF-XWKATOKUSA-N
MW1125.44 g/mol
LogP10.98
Rot. Bonds8

About 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)

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 162023994) has the molecular formula C68H76N12O4 and a molecular weight of 1125.44 g/mol. Its IUPAC name is 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 Namebis(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 CID162023994
Molecular FormulaC68H76N12O4
Molecular Weight1125.44 g/mol
Exact Mass1124.61
IUPAC Namebis(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)
SMILESNC(=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
InChIInChI=1S/4C17H19N3O/c4*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/h4*1-4,9-12,16H,5-8H2,(H2,18,21)/t4*11?,12?,16-/m1100/s1
InChIKeyYVCVPYGYPCGLMF-XWKATOKUSA-N
XLogP10.98
TPSA243.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.44
LogP ≤ 510.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

(2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 67145998
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-yl-acetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-yl-ethanone
CID 86578554
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
tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
CID 159015490
1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine
CID 159769251
6-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole;bis(7-[2-(1-fluorocyclohexyl)ethyl]-10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene);tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide)
CID 159908977
tris(6-fluoro-5-(1-methylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
CID 160252888
5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 160256937
bis(4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-N-phenylpiperidine-1-carboxamide);1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-2-phenylethanone;6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
CID 160312878
tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
CID 160624014
5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;bis(6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);2,2,2-trifluoroacetic acid
CID 161366967
5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid)
CID 161635915

Frequently Asked Questions

What is the IUPAC name of 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 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 162023994) is 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 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 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 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.
What is the InChIKey of 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 YVCVPYGYPCGLMF-XWKATOKUSA-N. The full InChI is InChI=1S/4C17H19N3O/c4*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/h4*1-4,9-12,16H,5-8H2,(H2,18,21)/t4*11?,12?,16-/m1100/s1.
What are the key properties of 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)?
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 1125.44 g/mol, XLogP of 10.98, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 162023994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).