[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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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).