2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one

C26H34N2O7 — CID 71480821

IUPAC2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one
SMILESC=CC1CN(CCC)CCC1CCC(=O)c1ccnc2ccccc12.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H28N2O.C4H6O6/c1-3-14-24-15-12-18(17(4-2)16-24)9-10-22(25)20-11-13-23-21-8-6-5-7-19(20)21;5-1(3(7)8)2(6)4(9)10/h4-8,11,13,17-18H,2-3,9-10,12,14-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKTBAJIKXQNEDKX-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.61
Rot. Bonds10

About 2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one

2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one (PubChem CID 71480821) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one
PubChem CID71480821
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Name2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one
SMILESC=CC1CN(CCC)CCC1CCC(=O)c1ccnc2ccccc12.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H28N2O.C4H6O6/c1-3-14-24-15-12-18(17(4-2)16-24)9-10-22(25)20-11-13-23-21-8-6-5-7-19(20)21;5-1(3(7)8)2(6)4(9)10/h4-8,11,13,17-18H,2-3,9-10,12,14-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKTBAJIKXQNEDKX-UHFFFAOYSA-N
XLogP2.61
TPSA148.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxybutanedioic acid;3-[1-[3-(dimethylamino)propyl]-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
CID 71480924
bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
CID 3053308
2,3-dihydroxybutanedioic acid;2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one
CID 71481010
3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
CID 3053309
2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one
CID 71480656
3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one
CID 58890043
4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline
CID 171377273
1-quinolin-4-yldecan-1-one
CID 105086389
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 69346496
1-(2-cyclopropylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113313
3-(3-ethenylpiperidin-4-yl)-1-(6-methoxyquinolin-4-yl)propan-1-one
CID 3831557
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one?
The IUPAC name of 2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one (CID 71480821) is 2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one is C=CC1CN(CCC)CCC1CCC(=O)c1ccnc2ccccc12.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one?
The InChIKey is KTBAJIKXQNEDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.C4H6O6/c1-3-14-24-15-12-18(17(4-2)16-24)9-10-22(25)20-11-13-23-21-8-6-5-7-19(20)21;5-1(3(7)8)2(6)4(9)10/h4-8,11,13,17-18H,2-3,9-10,12,14-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one?
2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one has a molecular weight of 486.57 g/mol, XLogP of 2.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one is sourced from PubChem (CID 71480821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).