ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate

C23H31N3O7S — CID 18768664

IUPACethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC(NCC(O)COc3ccc(O)c(S(C)(=O)=O)c3)CC2)nc1
InChIInChI=1S/C23H31N3O7S/c1-3-32-23(29)16-4-7-22(25-13-16)26-10-8-17(9-11-26)24-14-18(27)15-33-19-5-6-20(28)21(12-19)34(2,30)31/h4-7,12-13,17-18,24,27-28H,3,8-11,14-15H2,1-2H3
InChIKeyYQNPTZUBKVEHPZ-UHFFFAOYSA-N
MW493.58 g/mol
LogP1.37
Rot. Bonds10

About ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 18768664) has the molecular formula C23H31N3O7S and a molecular weight of 493.58 g/mol. Its IUPAC name is ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID18768664
Molecular FormulaC23H31N3O7S
Molecular Weight493.58 g/mol
Exact Mass493.19
IUPAC Nameethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC(NCC(O)COc3ccc(O)c(S(C)(=O)=O)c3)CC2)nc1
InChIInChI=1S/C23H31N3O7S/c1-3-32-23(29)16-4-7-22(25-13-16)26-10-8-17(9-11-26)24-14-18(27)15-33-19-5-6-20(28)21(12-19)34(2,30)31/h4-7,12-13,17-18,24,27-28H,3,8-11,14-15H2,1-2H3
InChIKeyYQNPTZUBKVEHPZ-UHFFFAOYSA-N
XLogP1.37
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate
CID 69353578
ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 20760338
1-(cyclopentylamino)-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol
CID 22766012
ethyl 6-[(3S)-3-(methanesulfonamido)piperidin-1-yl]pyridine-3-carboxylate
CID 36834270
4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol
CID 13300927
ethyl 6-[4-[[(3R)-1-methylpyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
CID 59785799
ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
CID 24936762
2-[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl]acetic acid
CID 79610114
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-(4-pyrazol-1-ylpiperidin-1-yl)pyridine-3-carboxylate
CID 133277944
tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate
CID 68583502
ethyl 6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 62371889

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate (CID 18768664) is ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCC(NCC(O)COc3ccc(O)c(S(C)(=O)=O)c3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is YQNPTZUBKVEHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7S/c1-3-32-23(29)16-4-7-22(25-13-16)26-10-8-17(9-11-26)24-14-18(27)15-33-19-5-6-20(28)21(12-19)34(2,30)31/h4-7,12-13,17-18,24,27-28H,3,8-11,14-15H2,1-2H3.
What are the key properties of ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 1.37, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 18768664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).