ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate

C23H31N3O4S — CID 92886996

IUPACethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc3n2)C1
InChIInChI=1S/C23H31N3O4S/c1-3-30-23(27)19-5-4-12-25(16-19)22-9-6-18-15-20(7-8-21(18)24-22)31(28,29)26-13-10-17(2)11-14-26/h6-9,15,17,19H,3-5,10-14,16H2,1-2H3/t19-/m0/s1
InChIKeySFHHKICUSXCNPI-IBGZPJMESA-N
MW445.59 g/mol
LogP3.43
Rot. Bonds5

About ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate

ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate (PubChem CID 92886996) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate
PubChem CID92886996
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Nameethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc3n2)C1
InChIInChI=1S/C23H31N3O4S/c1-3-30-23(27)19-5-4-12-25(16-19)22-9-6-18-15-20(7-8-21(18)24-22)31(28,29)26-13-10-17(2)11-14-26/h6-9,15,17,19H,3-5,10-14,16H2,1-2H3/t19-/m0/s1
InChIKeySFHHKICUSXCNPI-IBGZPJMESA-N
XLogP3.43
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate (CID 92886996) is ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc3n2)C1.
What is the InChIKey of ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate?
The InChIKey is SFHHKICUSXCNPI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-3-30-23(27)19-5-4-12-25(16-19)22-9-6-18-15-20(7-8-21(18)24-22)31(28,29)26-13-10-17(2)11-14-26/h6-9,15,17,19H,3-5,10-14,16H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate has a molecular weight of 445.59 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 92886996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).