methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C26H27NO5S — CID 166034049

IUPACmethyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H27NO5S/c1-16-22(25(29)32-4)23(24-20(27-16)14-26(2,3)15-21(24)28)17-10-12-19(13-11-17)33(30,31)18-8-6-5-7-9-18/h5-13,23,27H,14-15H2,1-4H3
InChIKeyIRMQDCHFRHDABJ-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.30
Rot. Bonds4

About methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 166034049) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID166034049
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Namemethyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H27NO5S/c1-16-22(25(29)32-4)23(24-20(27-16)14-26(2,3)15-21(24)28)17-10-12-19(13-11-17)33(30,31)18-8-6-5-7-9-18/h5-13,23,27H,14-15H2,1-4H3
InChIKeyIRMQDCHFRHDABJ-UHFFFAOYSA-N
XLogP4.30
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate 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

methyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829290
methyl (4R)-4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101417
methyl 4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848000
methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103347
methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469
methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 71462736
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829357
methyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1091167
methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 21235786
methyl (4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982674
ethyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846766
methyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2873238

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 166034049) is methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is IRMQDCHFRHDABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-16-22(25(29)32-4)23(24-20(27-16)14-26(2,3)15-21(24)28)17-10-12-19(13-11-17)33(30,31)18-8-6-5-7-9-18/h5-13,23,27H,14-15H2,1-4H3.
What are the key properties of methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 166034049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).