3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride

C20H25ClN2O2 — CID 22813412

IUPAC3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride
SMILESC=C[C@@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12.Cl
InChIInChI=1S/C20H24N2O2.ClH/c1-3-14-13-21-10-8-15(14)4-7-20(23)17-9-11-22-19-6-5-16(24-2)12-18(17)19;/h3,5-6,9,11-12,14-15,21H,1,4,7-8,10,13H2,2H3;1H/t14-,15-;/m1./s1
InChIKeyYUBRJAHSRSIPKX-CTHHTMFSSA-N
MW360.89 g/mol
LogP4.04
Rot. Bonds6

About 3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride

3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride (PubChem CID 22813412) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride
PubChem CID22813412
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride
SMILESC=C[C@@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12.Cl
InChIInChI=1S/C20H24N2O2.ClH/c1-3-14-13-21-10-8-15(14)4-7-20(23)17-9-11-22-19-6-5-16(24-2)12-18(17)19;/h3,5-6,9,11-12,14-15,21H,1,4,7-8,10,13H2,2H3;1H/t14-,15-;/m1./s1
InChIKeyYUBRJAHSRSIPKX-CTHHTMFSSA-N
XLogP4.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethenylpiperidin-4-yl)-1-(6-methoxyquinolin-4-yl)propan-1-one
CID 3831557
3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one
CID 58890043
(3R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 70178018
3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
CID 3053309
(1R)-3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride
CID 3068229
bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
CID 3053308
(2R)-1-[(3R,4S)-3-ethenylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-ol
CID 165341819
1-[(3R,4S)-3-ethylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-one
CID 70514644
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347710
methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate
CID 82665606
1-(2-cyclopropylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113313
1-(2-cyclobutylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113307

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride (CID 22813412) is 3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride is C=C[C@@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12.Cl.
What is the InChIKey of 3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride?
The InChIKey is YUBRJAHSRSIPKX-CTHHTMFSSA-N. The full InChI is InChI=1S/C20H24N2O2.ClH/c1-3-14-13-21-10-8-15(14)4-7-20(23)17-9-11-22-19-6-5-16(24-2)12-18(17)19;/h3,5-6,9,11-12,14-15,21H,1,4,7-8,10,13H2,2H3;1H/t14-,15-;/m1./s1.
What are the key properties of 3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride?
3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride has a molecular weight of 360.89 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 22813412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).