[(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone

C22H27N3O — CID 98763268

IUPAC[(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESO=C([C@H]1CCCN(Cc2ccccc2)C1)N1CCC[C@H]1c1ccncc1
InChIInChI=1S/C22H27N3O/c26-22(25-15-5-9-21(25)19-10-12-23-13-11-19)20-8-4-14-24(17-20)16-18-6-2-1-3-7-18/h1-3,6-7,10-13,20-21H,4-5,8-9,14-17H2/t20-,21-/m0/s1
InChIKeyYLLVFNMVCPYWCN-SFTDATJTSA-N
MW349.48 g/mol
LogP3.66
Rot. Bonds4

About [(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone

[(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 98763268) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is [(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
PubChem CID98763268
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name[(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESO=C([C@H]1CCCN(Cc2ccccc2)C1)N1CCC[C@H]1c1ccncc1
InChIInChI=1S/C22H27N3O/c26-22(25-15-5-9-21(25)19-10-12-23-13-11-19)20-8-4-14-24(17-20)16-18-6-2-1-3-7-18/h1-3,6-7,10-13,20-21H,4-5,8-9,14-17H2/t20-,21-/m0/s1
InChIKeyYLLVFNMVCPYWCN-SFTDATJTSA-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)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 94665196
(1-benzylpiperidin-4-yl)-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 94665195
(1-benzylpiperidin-3-yl)-pyridin-4-ylmethanone
CID 142430235
cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[(3R)-1-pyridin-2-ylpiperidin-3-yl]-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 95583532
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
1-benzyl-N-(4-methyl-5-pyridin-4-ylpyrazolidin-3-yl)piperidine-3-carboxamide
CID 52989870
(1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764368
1-benzyl-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 60565468

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone (CID 98763268) is [(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone is O=C([C@H]1CCCN(Cc2ccccc2)C1)N1CCC[C@H]1c1ccncc1.
What is the InChIKey of [(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is YLLVFNMVCPYWCN-SFTDATJTSA-N. The full InChI is InChI=1S/C22H27N3O/c26-22(25-15-5-9-21(25)19-10-12-23-13-11-19)20-8-4-14-24(17-20)16-18-6-2-1-3-7-18/h1-3,6-7,10-13,20-21H,4-5,8-9,14-17H2/t20-,21-/m0/s1.
What are the key properties of [(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
[(3S)-1-benzylpiperidin-3-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 [(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 98763268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).