4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one

C33H36N2O4S — CID 171566038

IUPAC4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one
SMILESCCc1c(-c2ccc(S(C)(=O)=O)cc2)c(=O)n(C)c2ccc(-c3ccc(C4CCN(C5COC5)CC4)cc3)cc12
InChIInChI=1S/C33H36N2O4S/c1-4-29-30-19-26(23-7-5-22(6-8-23)24-15-17-35(18-16-24)27-20-39-21-27)11-14-31(30)34(2)33(36)32(29)25-9-12-28(13-10-25)40(3,37)38/h5-14,19,24,27H,4,15-18,20-21H2,1-3H3
InChIKeyPZQSCGPBGSCBTH-UHFFFAOYSA-N
MW556.73 g/mol
LogP5.42
Rot. Bonds6

About 4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one

4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one (PubChem CID 171566038) has the molecular formula C33H36N2O4S and a molecular weight of 556.73 g/mol. Its IUPAC name is 4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one.

Molecular Properties

Compound Name4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one
PubChem CID171566038
Molecular FormulaC33H36N2O4S
Molecular Weight556.73 g/mol
Exact Mass556.24
IUPAC Name4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one
SMILESCCc1c(-c2ccc(S(C)(=O)=O)cc2)c(=O)n(C)c2ccc(-c3ccc(C4CCN(C5COC5)CC4)cc3)cc12
InChIInChI=1S/C33H36N2O4S/c1-4-29-30-19-26(23-7-5-22(6-8-23)24-15-17-35(18-16-24)27-20-39-21-27)11-14-31(30)34(2)33(36)32(29)25-9-12-28(13-10-25)40(3,37)38/h5-14,19,24,27H,4,15-18,20-21H2,1-3H3
InChIKeyPZQSCGPBGSCBTH-UHFFFAOYSA-N
XLogP5.42
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one
CID 171566021
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-1-methyl-2-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridine
CID 169154438
N-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzenesulfonamide
CID 171566033
5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 118731175
3-[6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-oxo-1H-quinolin-3-yl]benzonitrile
CID 171566039
1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole
CID 162736115
5-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-6-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735898
3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
CID 169061313
1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid
CID 172654724
1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
CID 171566175
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylazepan-4-yl)piperidin-4-yl]benzimidazole
CID 162736205

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one?
The IUPAC name of 4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one (CID 171566038) is 4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one.
What is the SMILES notation for 4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one?
The canonical SMILES for 4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one is CCc1c(-c2ccc(S(C)(=O)=O)cc2)c(=O)n(C)c2ccc(-c3ccc(C4CCN(C5COC5)CC4)cc3)cc12.
What is the InChIKey of 4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one?
The InChIKey is PZQSCGPBGSCBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4S/c1-4-29-30-19-26(23-7-5-22(6-8-23)24-15-17-35(18-16-24)27-20-39-21-27)11-14-31(30)34(2)33(36)32(29)25-9-12-28(13-10-25)40(3,37)38/h5-14,19,24,27H,4,15-18,20-21H2,1-3H3.
What are the key properties of 4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one?
4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one has a molecular weight of 556.73 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-3-(4-methylsulfonylphenyl)-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]quinolin-2-one is sourced from PubChem (CID 171566038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).