bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one

C27H34N2O13 — CID 3053308

About bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one

bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one (PubChem CID 3053308) has the molecular formula C27H34N2O13 and a molecular weight of 594.57 g/mol. Its IUPAC name is bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
• PubChem CID: 3053308
• Molecular Formula: C27H34N2O13
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.21
• IUPAC Name: bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
• SMILES: C=C[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccccc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C19H22N2O.2C4H6O6/c1-2-14-13-20-11-9-15(14)7-8-19(22)17-10-12-21-18-6-4-3-5-16(17)18;2*5-1(3(7)8)2(6)4(9)10/h2-6,10,12,14-15,20H,1,7-9,11,13H2;2*1-2,5-6H,(H,7,8)(H,9,10)/t14-,15+;2*1-,2-/m011/s1
• InChIKey: PLBSOEQCDDZPLY-WYEJUUCOSA-N
• XLogP: -0.64
• TPSA: 272.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one?

The IUPAC name of bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one (CID 3053308) is bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one.

What is the SMILES notation for bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one?

The canonical SMILES for bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one is C=C[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccccc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one?

The InChIKey is PLBSOEQCDDZPLY-WYEJUUCOSA-N. The full InChI is InChI=1S/C19H22N2O.2C4H6O6/c1-2-14-13-20-11-9-15(14)7-8-19(22)17-10-12-21-18-6-4-3-5-16(17)18;2*5-1(3(7)8)2(6)4(9)10/h2-6,10,12,14-15,20H,1,7-9,11,13H2;2*1-2,5-6H,(H,7,8)(H,9,10)/t14-,15+;2*1-,2-/m011/s1.

What are the key properties of bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one?

bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one has a molecular weight of 594.57 g/mol, XLogP of -0.64, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one is sourced from PubChem (CID 3053308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).