1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid

C27H36FN3O9 — CID 160728499

About 1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid

1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid (PubChem CID 160728499) has the molecular formula C27H36FN3O9 and a molecular weight of 565.60 g/mol. Its IUPAC name is 1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid
• PubChem CID: 160728499
• Molecular Formula: C27H36FN3O9
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.24
• IUPAC Name: 1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid
• SMILES: Nc1c(F)cc(C(=O)CCC2CCN(CC3(O)CCOCC3)CC2)c2ncccc12.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C23H30FN3O3.C4H6O6/c24-19-14-18(22-17(21(19)25)2-1-9-26-22)20(28)4-3-16-5-10-27(11-6-16)15-23(29)7-12-30-13-8-23;5-1(3(7)8)2(6)4(9)10/h1-2,9,14,16,29H,3-8,10-13,15,25H2;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: WZSXQVQKWWBRQL-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 203.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid?

The IUPAC name of 1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid (CID 160728499) is 1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid?

The canonical SMILES for 1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid is Nc1c(F)cc(C(=O)CCC2CCN(CC3(O)CCOCC3)CC2)c2ncccc12.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid?

The InChIKey is WZSXQVQKWWBRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3.C4H6O6/c24-19-14-18(22-17(21(19)25)2-1-9-26-22)20(28)4-3-16-5-10-27(11-6-16)15-23(29)7-12-30-13-8-23;5-1(3(7)8)2(6)4(9)10/h1-2,9,14,16,29H,3-8,10-13,15,25H2;1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid?

1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid has a molecular weight of 565.60 g/mol, XLogP of 1.05, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 160728499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).