2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one

C24H30N2O — CID 71480656

IUPAC2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one
SMILESC=CC1CN(CC(C)C)CCC1CC(=C)C(=O)c1ccnc2ccccc12
InChIInChI=1S/C24H30N2O/c1-5-19-16-26(15-17(2)3)13-11-20(19)14-18(4)24(27)22-10-12-25-23-9-7-6-8-21(22)23/h5-10,12,17,19-20H,1,4,11,13-16H2,2-3H3
InChIKeyOWRDKEXGJYIJMP-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.14
Rot. Bonds7

About 2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one

2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one (PubChem CID 71480656) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one
PubChem CID71480656
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one
SMILESC=CC1CN(CC(C)C)CCC1CC(=C)C(=O)c1ccnc2ccccc12
InChIInChI=1S/C24H30N2O/c1-5-19-16-26(15-17(2)3)13-11-20(19)14-18(4)24(27)22-10-12-25-23-9-7-6-8-21(22)23/h5-10,12,17,19-20H,1,4,11,13-16H2,2-3H3
InChIKeyOWRDKEXGJYIJMP-UHFFFAOYSA-N
XLogP5.14
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxybutanedioic acid;2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one
CID 71481010
2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one
CID 71480821
2,3-dihydroxybutanedioic acid;3-[1-[3-(dimethylamino)propyl]-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
CID 71480924
4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline
CID 171377273
[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanone
CID 11878701
4-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline
CID 122591229
1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one
CID 102003343
3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
CID 3053309
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one?
The IUPAC name of 2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one (CID 71480656) is 2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one.
What is the SMILES notation for 2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one?
The canonical SMILES for 2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one is C=CC1CN(CC(C)C)CCC1CC(=C)C(=O)c1ccnc2ccccc12.
What is the InChIKey of 2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one?
The InChIKey is OWRDKEXGJYIJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O/c1-5-19-16-26(15-17(2)3)13-11-20(19)14-18(4)24(27)22-10-12-25-23-9-7-6-8-21(22)23/h5-10,12,17,19-20H,1,4,11,13-16H2,2-3H3.
What are the key properties of 2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one?
2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one has a molecular weight of 362.52 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one is sourced from PubChem (CID 71480656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).