1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one

C30H32N2O4S — CID 22022082

IUPAC1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one
SMILESCOc1cccc(-c2c(C)c(Cc3ccccc3S(C)(=O)=O)c(C)n(CC(N)c3ccccc3)c2=O)c1
InChIInChI=1S/C30H32N2O4S/c1-20-26(18-23-13-8-9-16-28(23)37(4,34)35)21(2)32(19-27(31)22-11-6-5-7-12-22)30(33)29(20)24-14-10-15-25(17-24)36-3/h5-17,27H,18-19,31H2,1-4H3
InChIKeyZWHADYCAPJYSCZ-UHFFFAOYSA-N
MW516.66 g/mol
LogP4.84
Rot. Bonds8

About 1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one

1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one (PubChem CID 22022082) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is 1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one
PubChem CID22022082
Molecular FormulaC30H32N2O4S
Molecular Weight516.66 g/mol
Exact Mass516.21
IUPAC Name1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one
SMILESCOc1cccc(-c2c(C)c(Cc3ccccc3S(C)(=O)=O)c(C)n(CC(N)c3ccccc3)c2=O)c1
InChIInChI=1S/C30H32N2O4S/c1-20-26(18-23-13-8-9-16-28(23)37(4,34)35)21(2)32(19-27(31)22-11-6-5-7-12-22)30(33)29(20)24-14-10-15-25(17-24)36-3/h5-17,27H,18-19,31H2,1-4H3
InChIKeyZWHADYCAPJYSCZ-UHFFFAOYSA-N
XLogP4.84
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one with MolForge

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Related Compounds

1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one
CID 22022088
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
CID 11282957
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride
CID 11489161
1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 22022091
4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 22313078
1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid
CID 175570631
3-[2-amino-2-(3-methoxyphenyl)ethyl]-2,6-dimethylpyrimidin-4-one
CID 63770404
4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 118542012
6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenoxy]hexanoic acid
CID 21036877
3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
CID 11272935
2-[4-(3-methoxyphenyl)piperazin-1-yl]-1-phenylethanamine
CID 174368771
4-[[(1R)-2-[5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
CID 175675020

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one?
The IUPAC name of 1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one (CID 22022082) is 1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one.
What is the SMILES notation for 1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one?
The canonical SMILES for 1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one is COc1cccc(-c2c(C)c(Cc3ccccc3S(C)(=O)=O)c(C)n(CC(N)c3ccccc3)c2=O)c1.
What is the InChIKey of 1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one?
The InChIKey is ZWHADYCAPJYSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-20-26(18-23-13-8-9-16-28(23)37(4,34)35)21(2)32(19-27(31)22-11-6-5-7-12-22)30(33)29(20)24-14-10-15-25(17-24)36-3/h5-17,27H,18-19,31H2,1-4H3.
What are the key properties of 1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one?
1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one has a molecular weight of 516.66 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 22022082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).