6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride

C23H26ClFN2O3S — CID 162308654

IUPAC6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride
SMILESCc1cc2cnccc2cc1OC1CCN(Cc2cc(F)ccc2S(C)(=O)=O)CC1.Cl
InChIInChI=1S/C23H25FN2O3S.ClH/c1-16-11-18-14-25-8-5-17(18)13-22(16)29-21-6-9-26(10-7-21)15-19-12-20(24)3-4-23(19)30(2,27)28;/h3-5,8,11-14,21H,6-7,9-10,15H2,1-2H3;1H
InChIKeyVJRWRJXWCVHXKH-UHFFFAOYSA-N
MW464.99 g/mol
LogP4.55
Rot. Bonds5

About 6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride

6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride (PubChem CID 162308654) has the molecular formula C23H26ClFN2O3S and a molecular weight of 464.99 g/mol. Its IUPAC name is 6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride.

Molecular Properties

Compound Name6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride
PubChem CID162308654
Molecular FormulaC23H26ClFN2O3S
Molecular Weight464.99 g/mol
Exact Mass464.13
IUPAC Name6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride
SMILESCc1cc2cnccc2cc1OC1CCN(Cc2cc(F)ccc2S(C)(=O)=O)CC1.Cl
InChIInChI=1S/C23H25FN2O3S.ClH/c1-16-11-18-14-25-8-5-17(18)13-22(16)29-21-6-9-26(10-7-21)15-19-12-20(24)3-4-23(19)30(2,27)28;/h3-5,8,11-14,21H,6-7,9-10,15H2,1-2H3;1H
InChIKeyVJRWRJXWCVHXKH-UHFFFAOYSA-N
XLogP4.55
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-6-[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]oxyisoquinoline;hydrochloride
CID 162312530
6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride
CID 86252407
7-fluoro-6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;hydrochloride
CID 162313711
7-fluoro-6-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]oxyisoquinoline;hydrochloride
CID 162313915
N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine
CID 143705386
1-[[3-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]methyl]-4-(pyridin-3-ylmethyl)piperazine
CID 45218226
4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide
CID 42618151
6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline
CID 59535143
3-[[4-(2-methylphenoxy)piperidin-1-yl]methyl]pyridine
CID 56892936
[4-fluoro-2-[(4-methoxypiperidin-1-yl)methyl]phenyl]methanamine
CID 64769681
3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide
CID 142700745
1-[(2-cyclopropyloxy-5-fluorophenyl)methyl]piperazine
CID 117379378

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride?
The IUPAC name of 6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride (CID 162308654) is 6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride.
What is the SMILES notation for 6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride?
The canonical SMILES for 6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride is Cc1cc2cnccc2cc1OC1CCN(Cc2cc(F)ccc2S(C)(=O)=O)CC1.Cl.
What is the InChIKey of 6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride?
The InChIKey is VJRWRJXWCVHXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S.ClH/c1-16-11-18-14-25-8-5-17(18)13-22(16)29-21-6-9-26(10-7-21)15-19-12-20(24)3-4-23(19)30(2,27)28;/h3-5,8,11-14,21H,6-7,9-10,15H2,1-2H3;1H.
What are the key properties of 6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride?
6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride has a molecular weight of 464.99 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride is sourced from PubChem (CID 162308654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).