1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone

C18H27N3O — CID 124980097

IUPAC1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCC[C@@H]2CCc2ccncc2)CC1
InChIInChI=1S/C18H27N3O/c1-15(22)20-13-8-18(9-14-20)21-12-2-3-17(21)5-4-16-6-10-19-11-7-16/h6-7,10-11,17-18H,2-5,8-9,12-14H2,1H3/t17-/m1/s1
InChIKeyMGIJYPOLZIZNNS-QGZVFWFLSA-N
MW301.43 g/mol
LogP2.49
Rot. Bonds4

About 1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone

1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 124980097) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
PubChem CID124980097
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCC[C@@H]2CCc2ccncc2)CC1
InChIInChI=1S/C18H27N3O/c1-15(22)20-13-8-18(9-14-20)21-12-2-3-17(21)5-4-16-6-10-19-11-7-16/h6-7,10-11,17-18H,2-5,8-9,12-14H2,1H3/t17-/m1/s1
InChIKeyMGIJYPOLZIZNNS-QGZVFWFLSA-N
XLogP2.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethyl]pyridine
CID 124996158
2-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 124983003
2-[(2R)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 124983002
2-ethoxy-1-[(2R)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 125006542
4-[2-(1-ethylsulfonylpyrrolidin-2-yl)ethyl]pyridine
CID 73439643
1-[4-[(4-fluorophenyl)methyl]-4-[2-(2-pyridin-4-ylethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110148888
[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 99983791
(1-methylpyrazol-4-yl)-[(2R)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
CID 125014760
N-[2-oxo-2-[(2R)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethyl]methanesulfonamide
CID 124948555
4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]sulfonylmorpholine
CID 124943452
[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl] acetate
CID 21477553
2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]acetic acid
CID 61372298

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (CID 124980097) is 1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2CCC[C@@H]2CCc2ccncc2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is MGIJYPOLZIZNNS-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N3O/c1-15(22)20-13-8-18(9-14-20)21-12-2-3-17(21)5-4-16-6-10-19-11-7-16/h6-7,10-11,17-18H,2-5,8-9,12-14H2,1H3/t17-/m1/s1.
What are the key properties of 1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 301.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 124980097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).