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

C28H39N3O7 — CID 71480924

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

2,3-dihydroxybutanedioic acid;3-[1-[3-(dimethylamino)propyl]-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one (PubChem CID 71480924) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;3-[1-[3-(dimethylamino)propyl]-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;3-[1-[3-(dimethylamino)propyl]-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
• PubChem CID: 71480924
• Molecular Formula: C28H39N3O7
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.28
• IUPAC Name: 2,3-dihydroxybutanedioic acid;3-[1-[3-(dimethylamino)propyl]-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
• SMILES: C=CC1CN(CCCN(C)C)CCC1CCC(=O)c1ccnc2ccccc12.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C24H33N3O.C4H6O6/c1-4-19-18-27(16-7-15-26(2)3)17-13-20(19)10-11-24(28)22-12-14-25-23-9-6-5-8-21(22)23;5-1(3(7)8)2(6)4(9)10/h4-6,8-9,12,14,19-20H,1,7,10-11,13,15-18H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: YNVRBOQEYNRDDB-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 151.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,3-dihydroxybutanedioic acid;3-[1-[3-(dimethylamino)propyl]-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one (CID 71480924) is 2,3-dihydroxybutanedioic acid;3-[1-[3-(dimethylamino)propyl]-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one.

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

The canonical SMILES for 2,3-dihydroxybutanedioic acid;3-[1-[3-(dimethylamino)propyl]-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one is C=CC1CN(CCCN(C)C)CCC1CCC(=O)c1ccnc2ccccc12.O=C(O)C(O)C(O)C(=O)O.

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

The InChIKey is YNVRBOQEYNRDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O.C4H6O6/c1-4-19-18-27(16-7-15-26(2)3)17-13-20(19)10-11-24(28)22-12-14-25-23-9-6-5-8-21(22)23;5-1(3(7)8)2(6)4(9)10/h4-6,8-9,12,14,19-20H,1,7,10-11,13,15-18H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10).

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

2,3-dihydroxybutanedioic acid;3-[1-[3-(dimethylamino)propyl]-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one has a molecular weight of 529.63 g/mol, XLogP of 2.15, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;3-[1-[3-(dimethylamino)propyl]-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one is sourced from PubChem (CID 71480924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).