1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

C25H28N2O3S — CID 157347369

IUPAC1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESCc1ccc2nc(C)c(C(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2c1
InChIInChI=1S/C25H28N2O3S/c1-18-6-12-24-21(16-18)17-23(19(2)26-24)25(28)13-9-20-7-10-22(11-8-20)31(29,30)27-14-4-3-5-15-27/h6-8,10-12,16-17H,3-5,9,13-15H2,1-2H3
InChIKeyCCLPBIHBTYUKKZ-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.84
Rot. Bonds6

About 1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 157347369) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
PubChem CID157347369
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESCc1ccc2nc(C)c(C(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2c1
InChIInChI=1S/C25H28N2O3S/c1-18-6-12-24-21(16-18)17-23(19(2)26-24)25(28)13-9-20-7-10-22(11-8-20)31(29,30)27-14-4-3-5-15-27/h6-8,10-12,16-17H,3-5,9,13-15H2,1-2H3
InChIKeyCCLPBIHBTYUKKZ-UHFFFAOYSA-N
XLogP4.84
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-methoxy-2-methylquinolin-3-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 158717893
N-(4-methyl-2-pyridinyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 35029071
N-(2-hydroxy-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 60561901
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
3-(4-piperidin-1-ylsulfonylphenyl)-N-quinolin-2-ylpropanamide
CID 46655053
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 35036483
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 27040811
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2,6-dimethyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)quinoline-3-carboxamide
CID 55466253
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824134

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (CID 157347369) is 1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is Cc1ccc2nc(C)c(C(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2c1.
What is the InChIKey of 1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is CCLPBIHBTYUKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-18-6-12-24-21(16-18)17-23(19(2)26-24)25(28)13-9-20-7-10-22(11-8-20)31(29,30)27-14-4-3-5-15-27/h6-8,10-12,16-17H,3-5,9,13-15H2,1-2H3.
What are the key properties of 1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 436.58 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylquinolin-3-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 157347369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).