methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate

C26H34N2O4 — CID 45236545

IUPACmethyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2cccc(CN3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C26H34N2O4/c1-31-26(30)22-10-12-27(13-11-22)18-24(29)19-32-25-8-4-5-20(15-25)16-28-14-9-21-6-2-3-7-23(21)17-28/h2-8,15,22,24,29H,9-14,16-19H2,1H3
InChIKeyAXWSOBNDQAILMO-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.87
Rot. Bonds8

About methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate

methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate (PubChem CID 45236545) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
PubChem CID45236545
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Namemethyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2cccc(CN3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C26H34N2O4/c1-31-26(30)22-10-12-27(13-11-22)18-24(29)19-32-25-8-4-5-20(15-25)16-28-14-9-21-6-2-3-7-23(21)17-28/h2-8,15,22,24,29H,9-14,16-19H2,1H3
InChIKeyAXWSOBNDQAILMO-UHFFFAOYSA-N
XLogP2.87
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45180510
methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45190866
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 45169710
methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 42531548
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
(2S)-1-[3-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97271303
N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917863
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol
CID 45224061
N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide
CID 25292513
methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 70785884

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate (CID 45236545) is methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(O)COc2cccc(CN3CCc4ccccc4C3)c2)CC1.
What is the InChIKey of methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The InChIKey is AXWSOBNDQAILMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-31-26(30)22-10-12-27(13-11-22)18-24(29)19-32-25-8-4-5-20(15-25)16-28-14-9-21-6-2-3-7-23(21)17-28/h2-8,15,22,24,29H,9-14,16-19H2,1H3.
What are the key properties of methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate is sourced from PubChem (CID 45236545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).