1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate

C25H32N4O6S — CID 144846573

IUPAC1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(-c3ccc(N(C)S(C)(=O)=O)cc3)cc2N(C(=O)OC2CCCCN2)C[C@@H]1C
InChIInChI=1S/C25H32N4O6S/c1-17-16-28(24(30)35-23-7-5-6-14-26-23)22-15-19(10-13-21(22)29(17)25(31)34-3)18-8-11-20(12-9-18)27(2)36(4,32)33/h8-13,15,17,23,26H,5-7,14,16H2,1-4H3/t17-,23?/m0/s1
InChIKeySRBCYLFQLCDKDR-NVHKAFQKSA-N
MW516.62 g/mol
LogP3.77
Rot. Bonds4

About 1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate

1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate (PubChem CID 144846573) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is 1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
PubChem CID144846573
Molecular FormulaC25H32N4O6S
Molecular Weight516.62 g/mol
Exact Mass516.20
IUPAC Name1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(-c3ccc(N(C)S(C)(=O)=O)cc3)cc2N(C(=O)OC2CCCCN2)C[C@@H]1C
InChIInChI=1S/C25H32N4O6S/c1-17-16-28(24(30)35-23-7-5-6-14-26-23)22-15-19(10-13-21(22)29(17)25(31)34-3)18-8-11-20(12-9-18)27(2)36(4,32)33/h8-13,15,17,23,26H,5-7,14,16H2,1-4H3/t17-,23?/m0/s1
InChIKeySRBCYLFQLCDKDR-NVHKAFQKSA-N
XLogP3.77
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 144846532
piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 139393781
cyclohexyl 4-acetyl-7-[4-(tert-butylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123659597
1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118080745
1-O-methyl 4-O-propan-2-yl 6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146341073
cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318010
1-O-methyl 4-O-pyridin-3-yl 2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146341283
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080953
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081048
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045
piperidin-3-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 163949001

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate (CID 144846573) is 1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate is COC(=O)N1c2ccc(-c3ccc(N(C)S(C)(=O)=O)cc3)cc2N(C(=O)OC2CCCCN2)C[C@@H]1C.
What is the InChIKey of 1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The InChIKey is SRBCYLFQLCDKDR-NVHKAFQKSA-N. The full InChI is InChI=1S/C25H32N4O6S/c1-17-16-28(24(30)35-23-7-5-6-14-26-23)22-15-19(10-13-21(22)29(17)25(31)34-3)18-8-11-20(12-9-18)27(2)36(4,32)33/h8-13,15,17,23,26H,5-7,14,16H2,1-4H3/t17-,23?/m0/s1.
What are the key properties of 1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate?
1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate has a molecular weight of 516.62 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-piperidin-2-yl (2S)-2-methyl-6-[4-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 144846573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).