2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone

C22H28FN3O — CID 159921824

IUPAC2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone
SMILESCc1c(F)cc(N2C[C@@H](C)C[C@@H](CC(=O)[C@@H]3CCCN3)C2)c2cccnc12
InChIInChI=1S/C22H28FN3O/c1-14-9-16(10-21(27)19-6-4-7-24-19)13-26(12-14)20-11-18(23)15(2)22-17(20)5-3-8-25-22/h3,5,8,11,14,16,19,24H,4,6-7,9-10,12-13H2,1-2H3/t14-,16-,19-/m0/s1
InChIKeyNYMOARPWUYFYAM-QOKNQOGYSA-N
MW369.48 g/mol
LogP3.86
Rot. Bonds4

About 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone

2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 159921824) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID159921824
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC Name2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone
SMILESCc1c(F)cc(N2C[C@@H](C)C[C@@H](CC(=O)[C@@H]3CCCN3)C2)c2cccnc12
InChIInChI=1S/C22H28FN3O/c1-14-9-16(10-21(27)19-6-4-7-24-19)13-26(12-14)20-11-18(23)15(2)22-17(20)5-3-8-25-22/h3,5,8,11,14,16,19,24H,4,6-7,9-10,12-13H2,1-2H3/t14-,16-,19-/m0/s1
InChIKeyNYMOARPWUYFYAM-QOKNQOGYSA-N
XLogP3.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate
CID 158758384
8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile
CID 160969535
(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine
CID 129241091
N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide
CID 146329286
(1S)-1-cyclopropyl-1-hydroxy-3-[(3S,5S)-5-methyl-1-(8-methyl-1,7-naphthyridin-5-yl)piperidin-3-yl]propan-2-one
CID 160511355
tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate
CID 161485665
1-(1-aminocyclohexyl)-3-[(3S,5S)-5-methyl-1-(8-methyl-1,7-naphthyridin-5-yl)piperidin-3-yl]propan-2-one
CID 147736630
(3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one
CID 152826442
(3R)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one
CID 160946489
2-[(3S,5S)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-1-(1-methylpyrrolidin-2-yl)ethanone
CID 146852678
5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
CID 158441484
5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
CID 158441485

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone?
The IUPAC name of 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone (CID 159921824) is 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone is Cc1c(F)cc(N2C[C@@H](C)C[C@@H](CC(=O)[C@@H]3CCCN3)C2)c2cccnc12.
What is the InChIKey of 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is NYMOARPWUYFYAM-QOKNQOGYSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-14-9-16(10-21(27)19-6-4-7-24-19)13-26(12-14)20-11-18(23)15(2)22-17(20)5-3-8-25-22/h3,5,8,11,14,16,19,24H,4,6-7,9-10,12-13H2,1-2H3/t14-,16-,19-/m0/s1.
What are the key properties of 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone?
2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 369.48 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 159921824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).