ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate

C26H30N2O5S — CID 30437598

IUPACethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(OC)cc23)C1
InChIInChI=1S/C26H30N2O5S/c1-5-33-26(29)19-7-6-12-28(16-19)25-22-14-20(32-4)9-11-23(22)27-15-24(25)34(30,31)21-10-8-17(2)18(3)13-21/h8-11,13-15,19H,5-7,12,16H2,1-4H3/t19-/m1/s1
InChIKeyCJAUPBMMZFUOFS-LJQANCHMSA-N
MW482.60 g/mol
LogP4.47
Rot. Bonds6

About ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate

ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate (PubChem CID 30437598) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate
PubChem CID30437598
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Nameethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(OC)cc23)C1
InChIInChI=1S/C26H30N2O5S/c1-5-33-26(29)19-7-6-12-28(16-19)25-22-14-20(32-4)9-11-23(22)27-15-24(25)34(30,31)21-10-8-17(2)18(3)13-21/h8-11,13-15,19H,5-7,12,16H2,1-4H3/t19-/m1/s1
InChIKeyCJAUPBMMZFUOFS-LJQANCHMSA-N
XLogP4.47
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate
CID 30437603
ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate
CID 18559744
ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 28902423
ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate
CID 16825260
ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate
CID 18590206
ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 20882593
3-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylpiperazin-1-yl)-6-methoxyquinoline
CID 16807335
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)quinoline
CID 18559858
ethyl 1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 50840466
ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 92899200
6-methoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 18559573
4-chloro-3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinoline
CID 56923475

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate (CID 30437598) is ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(OC)cc23)C1.
What is the InChIKey of ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate?
The InChIKey is CJAUPBMMZFUOFS-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-5-33-26(29)19-7-6-12-28(16-19)25-22-14-20(32-4)9-11-23(22)27-15-24(25)34(30,31)21-10-8-17(2)18(3)13-21/h8-11,13-15,19H,5-7,12,16H2,1-4H3/t19-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 30437598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).