5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C24H33FN4O8 — CID 161140500

IUPAC5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)(O)CN1CCC(CNC(=O)c2cc(F)c(N)c3cccnc23)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C20H27FN4O2.C4H6O6/c1-20(2,27)12-25-8-5-13(6-9-25)11-24-19(26)15-10-16(21)17(22)14-4-3-7-23-18(14)15;5-1(3(7)8)2(6)4(9)10/h3-4,7,10,13,27H,5-6,8-9,11-12,22H2,1-2H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyURFIJAREBWSCOY-LREBCSMRSA-N
MW524.55 g/mol
LogP0.05
Rot. Bonds8

About 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 161140500) has the molecular formula C24H33FN4O8 and a molecular weight of 524.55 g/mol. Its IUPAC name is 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID161140500
Molecular FormulaC24H33FN4O8
Molecular Weight524.55 g/mol
Exact Mass524.23
IUPAC Name5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)(O)CN1CCC(CNC(=O)c2cc(F)c(N)c3cccnc23)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C20H27FN4O2.C4H6O6/c1-20(2,27)12-25-8-5-13(6-9-25)11-24-19(26)15-10-16(21)17(22)14-4-3-7-23-18(14)15;5-1(3(7)8)2(6)4(9)10/h3-4,7,10,13,27H,5-6,8-9,11-12,22H2,1-2H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyURFIJAREBWSCOY-LREBCSMRSA-N
XLogP0.05
TPSA206.54 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 50.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 161140500) is 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is CC(C)(O)CN1CCC(CNC(=O)c2cc(F)c(N)c3cccnc23)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is URFIJAREBWSCOY-LREBCSMRSA-N. The full InChI is InChI=1S/C20H27FN4O2.C4H6O6/c1-20(2,27)12-25-8-5-13(6-9-25)11-24-19(26)15-10-16(21)17(22)14-4-3-7-23-18(14)15;5-1(3(7)8)2(6)4(9)10/h3-4,7,10,13,27H,5-6,8-9,11-12,22H2,1-2H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 524.55 g/mol, XLogP of 0.05, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 161140500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).