2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone

C22H28N4O5S — CID 155925251

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCC2(CC1)OCCO2)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C22H28N4O5S/c27-21(17-24-8-5-22(6-9-24)30-14-15-31-22)25-10-12-26(13-11-25)32(28,29)20-3-1-2-18-16-23-7-4-19(18)20/h1-4,7,16H,5-6,8-15,17H2
InChIKeyLKETVWXKCXRQCK-UHFFFAOYSA-N
MW460.56 g/mol
LogP0.91
Rot. Bonds4

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 155925251) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID155925251
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCC2(CC1)OCCO2)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C22H28N4O5S/c27-21(17-24-8-5-22(6-9-24)30-14-15-31-22)25-10-12-26(13-11-25)32(28,29)20-3-1-2-18-16-23-7-4-19(18)20/h1-4,7,16H,5-6,8-15,17H2
InChIKeyLKETVWXKCXRQCK-UHFFFAOYSA-N
XLogP0.91
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 167952786
1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
CID 120704322
N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 166412324
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide
CID 14416514
5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 57333975
benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate
CID 66554217
2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
CID 64616827
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline
CID 23904900
2-morpholin-4-yl-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
CID 55824192
(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone
CID 138105925
5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22393194

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone (CID 155925251) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone is O=C(CN1CCC2(CC1)OCCO2)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is LKETVWXKCXRQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c27-21(17-24-8-5-22(6-9-24)30-14-15-31-22)25-10-12-26(13-11-25)32(28,29)20-3-1-2-18-16-23-7-4-19(18)20/h1-4,7,16H,5-6,8-15,17H2.
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 460.56 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 155925251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).