(1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone

C22H27N3O — CID 94665196

IUPAC(1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(Cc2ccccc2)CC1)N1CCC[C@H]1c1ccncc1
InChIInChI=1S/C22H27N3O/c26-22(25-14-4-7-21(25)19-8-12-23-13-9-19)20-10-15-24(16-11-20)17-18-5-2-1-3-6-18/h1-3,5-6,8-9,12-13,20-21H,4,7,10-11,14-17H2/t21-/m0/s1
InChIKeyXVGHNTYXVVEIBU-NRFANRHFSA-N
MW349.48 g/mol
LogP3.66
Rot. Bonds4

About (1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone

(1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 94665196) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
PubChem CID94665196
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(Cc2ccccc2)CC1)N1CCC[C@H]1c1ccncc1
InChIInChI=1S/C22H27N3O/c26-22(25-14-4-7-21(25)19-8-12-23-13-9-19)20-10-15-24(16-11-20)17-18-5-2-1-3-6-18/h1-3,5-6,8-9,12-13,20-21H,4,7,10-11,14-17H2/t21-/m0/s1
InChIKeyXVGHNTYXVVEIBU-NRFANRHFSA-N
XLogP3.66
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-benzylpiperidin-4-yl)-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 94665195
[(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 98763268
cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217
(1-benzylpiperidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731808
[(3R)-1-pyridin-2-ylpiperidin-3-yl]-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 95583532
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 125018250
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
2-(2-chlorophenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86917626
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60586835

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone (CID 94665196) is (1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone is O=C(C1CCN(Cc2ccccc2)CC1)N1CCC[C@H]1c1ccncc1.
What is the InChIKey of (1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is XVGHNTYXVVEIBU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N3O/c26-22(25-14-4-7-21(25)19-8-12-23-13-9-19)20-10-15-24(16-11-20)17-18-5-2-1-3-6-18/h1-3,5-6,8-9,12-13,20-21H,4,7,10-11,14-17H2/t21-/m0/s1.
What are the key properties of (1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
(1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 349.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 94665196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).