(2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one

C64H64N8O4 — CID 158727199

IUPAC(2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@@H]1c2ccccc2-c2cncn21.O=C1CCCC[C@@H]1[C@H]1c2ccccc2-c2cncn21.O=C1CCCC[C@H]1[C@@H]1c2ccccc2-c2cncn21.O=C1CCCC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIInChI=1S/4C16H16N2O/c4*19-15-8-4-3-7-13(15)16-12-6-2-1-5-11(12)14-9-17-10-18(14)16/h4*1-2,5-6,9-10,13,16H,3-4,7-8H2/t2*13-,16+;2*13-,16-/m1010/s1
InChIKeyIKQQNOMPRQCEBZ-ABMQLKAPSA-N
MW1009.27 g/mol
LogP12.85
Rot. Bonds4

About (2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one

(2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one (PubChem CID 158727199) has the molecular formula C64H64N8O4 and a molecular weight of 1009.27 g/mol. Its IUPAC name is (2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one
PubChem CID158727199
Molecular FormulaC64H64N8O4
Molecular Weight1009.27 g/mol
Exact Mass1008.51
IUPAC Name(2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@@H]1c2ccccc2-c2cncn21.O=C1CCCC[C@@H]1[C@H]1c2ccccc2-c2cncn21.O=C1CCCC[C@H]1[C@@H]1c2ccccc2-c2cncn21.O=C1CCCC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIInChI=1S/4C16H16N2O/c4*19-15-8-4-3-7-13(15)16-12-6-2-1-5-11(12)14-9-17-10-18(14)16/h4*1-2,5-6,9-10,13,16H,3-4,7-8H2/t2*13-,16+;2*13-,16-/m1010/s1
InChIKeyIKQQNOMPRQCEBZ-ABMQLKAPSA-N
XLogP12.85
TPSA139.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.27
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one with MolForge

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Related Compounds

1-((3r,5r,7r)-adamantan-1-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 122628885
1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 122499251
1-(1-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanone
CID 138962006
1-(1-adamantyl)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanone
CID 138962007
5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one
CID 122499392
5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-imidazo[5,1-a]isoindole;1-cyclohexyl-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone;1,3-dibromo-5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole
CID 159055657
5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-5H-imidazo[5,1-a]isoindole;1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone;1,3-dibromo-5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole
CID 159327273
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
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
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
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 (2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one (CID 158727199) is (2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one is O=C1CCCC[C@@H]1[C@@H]1c2ccccc2-c2cncn21.O=C1CCCC[C@@H]1[C@H]1c2ccccc2-c2cncn21.O=C1CCCC[C@H]1[C@@H]1c2ccccc2-c2cncn21.O=C1CCCC[C@H]1[C@H]1c2ccccc2-c2cncn21.
What is the InChIKey of (2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one?
The InChIKey is IKQQNOMPRQCEBZ-ABMQLKAPSA-N. The full InChI is InChI=1S/4C16H16N2O/c4*19-15-8-4-3-7-13(15)16-12-6-2-1-5-11(12)14-9-17-10-18(14)16/h4*1-2,5-6,9-10,13,16H,3-4,7-8H2/t2*13-,16+;2*13-,16-/m1010/s1.
What are the key properties of (2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one?
(2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one has a molecular weight of 1009.27 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one;(2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 158727199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).