[1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate

C28H33N3O6S — CID 19796387

IUPAC[1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate
SMILESCC(=O)Oc1ccc(CC(CN2CCC(OC(C)=O)CC2)N(C)S(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C28H33N3O6S/c1-20(32)36-25-9-7-22(8-10-25)17-24(19-31-15-12-26(13-16-31)37-21(2)33)30(3)38(34,35)28-6-4-5-23-18-29-14-11-27(23)28/h4-11,14,18,24,26H,12-13,15-17,19H2,1-3H3
InChIKeyYFWUGXINWUSUTD-UHFFFAOYSA-N
MW539.65 g/mol
LogP3.42
Rot. Bonds9

About [1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate

[1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate (PubChem CID 19796387) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is [1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate
PubChem CID19796387
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC Name[1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate
SMILESCC(=O)Oc1ccc(CC(CN2CCC(OC(C)=O)CC2)N(C)S(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C28H33N3O6S/c1-20(32)36-25-9-7-22(8-10-25)17-24(19-31-15-12-26(13-16-31)37-21(2)33)30(3)38(34,35)28-6-4-5-23-18-29-14-11-27(23)28/h4-11,14,18,24,26H,12-13,15-17,19H2,1-3H3
InChIKeyYFWUGXINWUSUTD-UHFFFAOYSA-N
XLogP3.42
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 19796283
benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate
CID 139833050
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 3838
N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride
CID 19764628
N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide
CID 138006042
methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
CID 43624250
N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide
CID 19764634
[4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate
CID 144649079
N-methyl-N-piperidin-4-ylisoquinoline-5-sulfonamide
CID 43606886
[4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 142631967
[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
CID 11125213
1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine
CID 154782948

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate (CID 19796387) is [1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate is CC(=O)Oc1ccc(CC(CN2CCC(OC(C)=O)CC2)N(C)S(=O)(=O)c2cccc3cnccc23)cc1.
What is the InChIKey of [1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate?
The InChIKey is YFWUGXINWUSUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-20(32)36-25-9-7-22(8-10-25)17-24(19-31-15-12-26(13-16-31)37-21(2)33)30(3)38(34,35)28-6-4-5-23-18-29-14-11-27(23)28/h4-11,14,18,24,26H,12-13,15-17,19H2,1-3H3.
What are the key properties of [1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate?
[1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate has a molecular weight of 539.65 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate is sourced from PubChem (CID 19796387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).