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

C28H36N2O7 — CID 71481010

IUPAC2,3-dihydroxybutanedioic acid;2-[[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.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H30N2O.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h5-10,12,17,19-20H,1,4,11,13-16H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyDSVQYNLIPWLCHA-UHFFFAOYSA-N
MW512.60 g/mol
LogP3.02
Rot. Bonds10

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

2,3-dihydroxybutanedioic acid;2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one (PubChem CID 71481010) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one
PubChem CID71481010
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name2,3-dihydroxybutanedioic acid;2-[[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.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H30N2O.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h5-10,12,17,19-20H,1,4,11,13-16H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyDSVQYNLIPWLCHA-UHFFFAOYSA-N
XLogP3.02
TPSA148.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one
CID 71480656
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
bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
CID 3053308
4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline
CID 171377273
1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one
CID 102003343
2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol
CID 163358543
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid
CID 23617083
[(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
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one?
The IUPAC name of 2,3-dihydroxybutanedioic acid;2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one (CID 71481010) is 2,3-dihydroxybutanedioic acid;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-dihydroxybutanedioic acid;2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;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.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one?
The InChIKey is DSVQYNLIPWLCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h5-10,12,17,19-20H,1,4,11,13-16H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one?
2,3-dihydroxybutanedioic acid;2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one has a molecular weight of 512.60 g/mol, XLogP of 3.02, 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;2-[[3-ethenyl-1-(2-methylpropyl)piperidin-4-yl]methyl]-1-quinolin-4-ylprop-2-en-1-one is sourced from PubChem (CID 71481010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).