methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate

C23H31N3O4 — CID 42531548

IUPACmethyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C[C@@H](O)COc2cccc(CNCc3cccnc3)c2)CC1
InChIInChI=1S/C23H31N3O4/c1-29-23(28)20-7-10-26(11-8-20)16-21(27)17-30-22-6-2-4-18(12-22)13-25-15-19-5-3-9-24-14-19/h2-6,9,12,14,20-21,25,27H,7-8,10-11,13,15-17H2,1H3/t21-/m1/s1
InChIKeyASLJZVXOYKQVGJ-OAQYLSRUSA-N
MW413.52 g/mol
LogP2.00
Rot. Bonds10

About methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate

methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate (PubChem CID 42531548) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
PubChem CID42531548
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Namemethyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C[C@@H](O)COc2cccc(CNCc3cccnc3)c2)CC1
InChIInChI=1S/C23H31N3O4/c1-29-23(28)20-7-10-26(11-8-20)16-21(27)17-30-22-6-2-4-18(12-22)13-25-15-19-5-3-9-24-14-19/h2-6,9,12,14,20-21,25,27H,7-8,10-11,13,15-17H2,1H3/t21-/m1/s1
InChIKeyASLJZVXOYKQVGJ-OAQYLSRUSA-N
XLogP2.00
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45180510
methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 70785884
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45190866
methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45197929
(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 92641169
methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45252161
methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 42515644
(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29029502
methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45212737
(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25458832

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate (CID 42531548) is methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate is COC(=O)C1CCN(C[C@@H](O)COc2cccc(CNCc3cccnc3)c2)CC1.
What is the InChIKey of methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate?
The InChIKey is ASLJZVXOYKQVGJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-29-23(28)20-7-10-26(11-8-20)16-21(27)17-30-22-6-2-4-18(12-22)13-25-15-19-5-3-9-24-14-19/h2-6,9,12,14,20-21,25,27H,7-8,10-11,13,15-17H2,1H3/t21-/m1/s1.
What are the key properties of methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate?
methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 42531548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).