2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone

C30H34N2O5S — CID 25008240

IUPAC2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone
SMILESO=C(COCC1Cc2ccccc2CN1S(=O)(=O)c1ccccc1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C30H34N2O5S/c33-29(31-17-15-30(34,16-18-31)20-24-9-3-1-4-10-24)23-37-22-27-19-25-11-7-8-12-26(25)21-32(27)38(35,36)28-13-5-2-6-14-28/h1-14,27,34H,15-23H2
InChIKeyVDOGKONITJVBQD-UHFFFAOYSA-N
MW534.68 g/mol
LogP3.41
Rot. Bonds8

About 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone

2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone (PubChem CID 25008240) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone
PubChem CID25008240
Molecular FormulaC30H34N2O5S
Molecular Weight534.68 g/mol
Exact Mass534.22
IUPAC Name2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone
SMILESO=C(COCC1Cc2ccccc2CN1S(=O)(=O)c1ccccc1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C30H34N2O5S/c33-29(31-17-15-30(34,16-18-31)20-24-9-3-1-4-10-24)23-37-22-27-19-25-11-7-8-12-26(25)21-32(27)38(35,36)28-13-5-2-6-14-28/h1-14,27,34H,15-23H2
InChIKeyVDOGKONITJVBQD-UHFFFAOYSA-N
XLogP3.41
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone (CID 25008240) is 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone is O=C(COCC1Cc2ccccc2CN1S(=O)(=O)c1ccccc1)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone?
The InChIKey is VDOGKONITJVBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S/c33-29(31-17-15-30(34,16-18-31)20-24-9-3-1-4-10-24)23-37-22-27-19-25-11-7-8-12-26(25)21-32(27)38(35,36)28-13-5-2-6-14-28/h1-14,27,34H,15-23H2.
What are the key properties of 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone?
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 534.68 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 25008240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).