1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride

C26H32Cl2FN3O3S — CID 139614671

IUPAC1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride
SMILESCN(CCCC(=O)c1ccc(F)cc1)CC1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.Cl.Cl
InChIInChI=1S/C26H30FN3O3S.2ClH/c1-29(15-3-5-25(31)21-7-9-23(27)10-8-21)19-20-12-16-30(17-13-20)34(32,33)26-6-2-4-22-18-28-14-11-24(22)26;;/h2,4,6-11,14,18,20H,3,5,12-13,15-17,19H2,1H3;2*1H
InChIKeySUSHZEBTKRCSAK-UHFFFAOYSA-N
MW556.53 g/mol
LogP5.21
Rot. Bonds9

About 1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride

1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride (PubChem CID 139614671) has the molecular formula C26H32Cl2FN3O3S and a molecular weight of 556.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride
PubChem CID139614671
Molecular FormulaC26H32Cl2FN3O3S
Molecular Weight556.53 g/mol
Exact Mass555.15
IUPAC Name1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride
SMILESCN(CCCC(=O)c1ccc(F)cc1)CC1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.Cl.Cl
InChIInChI=1S/C26H30FN3O3S.2ClH/c1-29(15-3-5-25(31)21-7-9-23(27)10-8-21)19-20-12-16-30(17-13-20)34(32,33)26-6-2-4-22-18-28-14-11-24(22)26;;/h2,4,6-11,14,18,20H,3,5,12-13,15-17,19H2,1H3;2*1H
InChIKeySUSHZEBTKRCSAK-UHFFFAOYSA-N
XLogP5.21
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride (CID 139614671) is 1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride is CN(CCCC(=O)c1ccc(F)cc1)CC1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.Cl.Cl.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride?
The InChIKey is SUSHZEBTKRCSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3S.2ClH/c1-29(15-3-5-25(31)21-7-9-23(27)10-8-21)19-20-12-16-30(17-13-20)34(32,33)26-6-2-4-22-18-28-14-11-24(22)26;;/h2,4,6-11,14,18,20H,3,5,12-13,15-17,19H2,1H3;2*1H.
What are the key properties of 1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride?
1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride has a molecular weight of 556.53 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride is sourced from PubChem (CID 139614671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).