[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone

C24H31N3O3 — CID 42522784

IUPAC[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
SMILESO=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCC[C@H](CO)C1
InChIInChI=1S/C24H31N3O3/c28-18-19-4-3-13-27(16-19)24(29)20-6-8-22(9-7-20)30-23-10-14-26(15-11-23)17-21-5-1-2-12-25-21/h1-2,5-9,12,19,23,28H,3-4,10-11,13-18H2/t19-/m0/s1
InChIKeySDKABUHLJNBFMC-IBGZPJMESA-N
MW409.53 g/mol
LogP2.97
Rot. Bonds6

About [(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone

[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone (PubChem CID 42522784) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
PubChem CID42522784
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
SMILESO=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCC[C@H](CO)C1
InChIInChI=1S/C24H31N3O3/c28-18-19-4-3-13-27(16-19)24(29)20-6-8-22(9-7-20)30-23-10-14-26(15-11-23)17-21-5-1-2-12-25-21/h1-2,5-9,12,19,23,28H,3-4,10-11,13-18H2/t19-/m0/s1
InChIKeySDKABUHLJNBFMC-IBGZPJMESA-N
XLogP2.97
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone with MolForge

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride
CID 154900317
[3-(methoxymethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
CID 24791385
[(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
CID 42522345
N-[2-(3-hydroxypiperidin-1-yl)ethyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 45231108
[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol;hydrochloride
CID 167311617
[3-(methoxymethyl)piperidin-1-yl]-[4-[1-(2-phenylethyl)piperidin-4-yl]oxyphenyl]methanone
CID 45244683
N-(2-pyrazin-2-ylethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 42521569
N-methyl-N-(oxan-4-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 25279804
N-(1-phenylbutyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 45206753
[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42343229
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
[(3S)-3-(methylamino)piperidin-1-yl]-[4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 124575554

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone (CID 42522784) is [(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone is O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCC[C@H](CO)C1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone?
The InChIKey is SDKABUHLJNBFMC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O3/c28-18-19-4-3-13-27(16-19)24(29)20-6-8-22(9-7-20)30-23-10-14-26(15-11-23)17-21-5-1-2-12-25-21/h1-2,5-9,12,19,23,28H,3-4,10-11,13-18H2/t19-/m0/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone?
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone has a molecular weight of 409.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone is sourced from PubChem (CID 42522784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).