(3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one

C72H72N8O4 — CID 159438279

IUPAC(3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one
SMILESO=C1C2CCC(CC2)[C@@H]1[C@@H]1c2ccccc2-c2cncn21.O=C1C2CCC(CC2)[C@@H]1[C@H]1c2ccccc2-c2cncn21.O=C1C2CCC(CC2)[C@H]1[C@@H]1c2ccccc2-c2cncn21.O=C1C2CCC(CC2)[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIInChI=1S/4C18H18N2O/c4*21-18-12-7-5-11(6-8-12)16(18)17-14-4-2-1-3-13(14)15-9-19-10-20(15)17/h4*1-4,9-12,16-17H,5-8H2/t2*11?,12?,16-,17+;2*11?,12?,16-,17-/m1010/s1
InChIKeyLRVUSKCBFQAGPI-IZJPJBRMSA-N
MW1113.42 g/mol
LogP13.83
Rot. Bonds4

About (3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one

(3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one (PubChem CID 159438279) has the molecular formula C72H72N8O4 and a molecular weight of 1113.42 g/mol. Its IUPAC name is (3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one
PubChem CID159438279
Molecular FormulaC72H72N8O4
Molecular Weight1113.42 g/mol
Exact Mass1112.57
IUPAC Name(3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one
SMILESO=C1C2CCC(CC2)[C@@H]1[C@@H]1c2ccccc2-c2cncn21.O=C1C2CCC(CC2)[C@@H]1[C@H]1c2ccccc2-c2cncn21.O=C1C2CCC(CC2)[C@H]1[C@@H]1c2ccccc2-c2cncn21.O=C1C2CCC(CC2)[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIInChI=1S/4C18H18N2O/c4*21-18-12-7-5-11(6-8-12)16(18)17-14-4-2-1-3-13(14)15-9-19-10-20(15)17/h4*1-4,9-12,16-17H,5-8H2/t2*11?,12?,16-,17+;2*11?,12?,16-,17-/m1010/s1
InChIKeyLRVUSKCBFQAGPI-IZJPJBRMSA-N
XLogP13.83
TPSA139.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.42
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-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 (3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one?
The IUPAC name of (3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one (CID 159438279) is (3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one?
The canonical SMILES for (3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one is O=C1C2CCC(CC2)[C@@H]1[C@@H]1c2ccccc2-c2cncn21.O=C1C2CCC(CC2)[C@@H]1[C@H]1c2ccccc2-c2cncn21.O=C1C2CCC(CC2)[C@H]1[C@@H]1c2ccccc2-c2cncn21.O=C1C2CCC(CC2)[C@H]1[C@H]1c2ccccc2-c2cncn21.
What is the InChIKey of (3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one?
The InChIKey is LRVUSKCBFQAGPI-IZJPJBRMSA-N. The full InChI is InChI=1S/4C18H18N2O/c4*21-18-12-7-5-11(6-8-12)16(18)17-14-4-2-1-3-13(14)15-9-19-10-20(15)17/h4*1-4,9-12,16-17H,5-8H2/t2*11?,12?,16-,17+;2*11?,12?,16-,17-/m1010/s1.
What are the key properties of (3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one?
(3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one has a molecular weight of 1113.42 g/mol, XLogP of 13.83, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3R)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one;(3S)-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]bicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 159438279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).