5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide

C52H65N7O6S2 — CID 142511600

IUPAC5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide
SMILESCC.CC.CCS(=O)(=O)N1CC(C2c3ccccc3-c3cncn32)C1.O=S1(=O)CCC(C2c3ccccc3-c3cncn32)CC1.c1ccc2c(c1)-c1cncn1C2C1CCC2(CC1)OCCO2
InChIInChI=1S/C18H20N2O2.C15H17N3O2S.C15H16N2O2S.2C2H6/c1-2-4-15-14(3-1)16-11-19-12-20(16)17(15)13-5-7-18(8-6-13)21-9-10-22-18;1-2-21(19,20)17-8-11(9-17)15-13-6-4-3-5-12(13)14-7-16-10-18(14)15;18-20(19)7-5-11(6-8-20)15-13-4-2-1-3-12(13)14-9-16-10-17(14)15;2*1-2/h1-4,11-13,17H,5-10H2;3-7,10-11,15H,2,8-9H2,1H3;1-4,9-11,15H,5-8H2;2*1-2H3
InChIKeyYRUZJRUNOQWJPE-UHFFFAOYSA-N
MW948.27 g/mol
LogP9.45
Rot. Bonds5

About 5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide

5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide (PubChem CID 142511600) has the molecular formula C52H65N7O6S2 and a molecular weight of 948.27 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide
PubChem CID142511600
Molecular FormulaC52H65N7O6S2
Molecular Weight948.27 g/mol
Exact Mass947.44
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide
SMILESCC.CC.CCS(=O)(=O)N1CC(C2c3ccccc3-c3cncn32)C1.O=S1(=O)CCC(C2c3ccccc3-c3cncn32)CC1.c1ccc2c(c1)-c1cncn1C2C1CCC2(CC1)OCCO2
InChIInChI=1S/C18H20N2O2.C15H17N3O2S.C15H16N2O2S.2C2H6/c1-2-4-15-14(3-1)16-11-19-12-20(16)17(15)13-5-7-18(8-6-13)21-9-10-22-18;1-2-21(19,20)17-8-11(9-17)15-13-6-4-3-5-12(13)14-7-16-10-18(14)15;18-20(19)7-5-11(6-8-20)15-13-4-2-1-3-12(13)14-9-16-10-17(14)15;2*1-2/h1-4,11-13,17H,5-10H2;3-7,10-11,15H,2,8-9H2,1H3;1-4,9-11,15H,5-8H2;2*1-2H3
InChIKeyYRUZJRUNOQWJPE-UHFFFAOYSA-N
XLogP9.45
TPSA143.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.27
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide with MolForge

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Related Compounds

4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide
CID 137374425
(3R,4R)-1-ethylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidin-3-ol
CID 129282505
5-(oxan-4-yl)-5H-imidazo[5,1-a]isoindole
CID 137374520
(3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
CID 137405648
(3S,4S)-8-ethylsulfonyl-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-4-ol
CID 129296708
4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-sulfonamide
CID 137374322
(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 129296784
5-(3,3-dimethylcyclobutyl)-5H-imidazo[5,1-a]isoindole
CID 137374403
5-cyclohexyl-5H-imidazo[5,1-a]isoindole
CID 137374390
1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
CID 161314007
6-(5H-imidazo[5,1-a]isoindol-5-yl)-2-azaspiro[3.3]heptane-2-sulfonamide
CID 137374428
1-[2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-7-yl]ethanone
CID 137387565

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide (CID 142511600) is 5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide is CC.CC.CCS(=O)(=O)N1CC(C2c3ccccc3-c3cncn32)C1.O=S1(=O)CCC(C2c3ccccc3-c3cncn32)CC1.c1ccc2c(c1)-c1cncn1C2C1CCC2(CC1)OCCO2.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide?
The InChIKey is YRUZJRUNOQWJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.C15H17N3O2S.C15H16N2O2S.2C2H6/c1-2-4-15-14(3-1)16-11-19-12-20(16)17(15)13-5-7-18(8-6-13)21-9-10-22-18;1-2-21(19,20)17-8-11(9-17)15-13-6-4-3-5-12(13)14-7-16-10-18(14)15;18-20(19)7-5-11(6-8-20)15-13-4-2-1-3-12(13)14-9-16-10-17(14)15;2*1-2/h1-4,11-13,17H,5-10H2;3-7,10-11,15H,2,8-9H2,1H3;1-4,9-11,15H,5-8H2;2*1-2H3.
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide?
5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide has a molecular weight of 948.27 g/mol, XLogP of 9.45, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-5H-imidazo[5,1-a]isoindole;ethane;5-(1-ethylsulfonylazetidin-3-yl)-5H-imidazo[5,1-a]isoindole;4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide is sourced from PubChem (CID 142511600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).