[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone

C26H35N3O2 — CID 51586936

IUPAC[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone
SMILESCc1ccccc1OC[C@H]1CCCN(C(=O)C2CCN(CCc3ccccn3)CC2)C1
InChIInChI=1S/C26H35N3O2/c1-21-7-2-3-10-25(21)31-20-22-8-6-15-29(19-22)26(30)23-11-16-28(17-12-23)18-13-24-9-4-5-14-27-24/h2-5,7,9-10,14,22-23H,6,8,11-13,15-20H2,1H3/t22-/m0/s1
InChIKeyAORFESIFKMXUBY-QFIPXVFZSA-N
MW421.59 g/mol
LogP3.96
Rot. Bonds7

About [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone

[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone (PubChem CID 51586936) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone
PubChem CID51586936
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone
SMILESCc1ccccc1OC[C@H]1CCCN(C(=O)C2CCN(CCc3ccccn3)CC2)C1
InChIInChI=1S/C26H35N3O2/c1-21-7-2-3-10-25(21)31-20-22-8-6-15-29(19-22)26(30)23-11-16-28(17-12-23)18-13-24-9-4-5-14-27-24/h2-5,7,9-10,14,22-23H,6,8,11-13,15-20H2,1H3/t22-/m0/s1
InChIKeyAORFESIFKMXUBY-QFIPXVFZSA-N
XLogP3.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone
CID 46972140
[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[(3R)-1-(2-pyridin-2-ylethyl)piperidin-3-yl]methanone
CID 92562113
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 124809448
methyl 1-(2-pyridin-2-ylethyl)piperidine-4-carboxylate
CID 60648150
oxan-4-yl-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 95845794
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
3-[(2-methylphenoxy)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46991912
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(3-methyl-2-phenylimidazo[4,5-b]pyrazin-5-yl)methanone
CID 166104821
2-(2-methoxyphenyl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 175652372
3-methoxy-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 95845204

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone?
The IUPAC name of [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone (CID 51586936) is [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone is Cc1ccccc1OC[C@H]1CCCN(C(=O)C2CCN(CCc3ccccn3)CC2)C1.
What is the InChIKey of [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone?
The InChIKey is AORFESIFKMXUBY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-21-7-2-3-10-25(21)31-20-22-8-6-15-29(19-22)26(30)23-11-16-28(17-12-23)18-13-24-9-4-5-14-27-24/h2-5,7,9-10,14,22-23H,6,8,11-13,15-20H2,1H3/t22-/m0/s1.
What are the key properties of [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone?
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone has a molecular weight of 421.59 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 51586936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).