methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate

C69H67F3N8O14 — CID 158158186

IUPACmethyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NN2CCOCC2)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(NC(=O)C(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(NC(=O)CCC(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C24H24FN3O5.C23H22FN3O5.C22H21FN2O4/c1-28(2)21(30)9-8-20(29)27-19-12-18(24(32)33-3)23(31)22-17(19)11-15(13-26-22)10-14-4-6-16(25)7-5-14;1-31-23(30)19-12-18(22(29)26-27-6-8-32-9-7-27)17-11-15(13-25-20(17)21(19)28)10-14-2-4-16(24)5-3-14;1-12(2)21(27)25-18-10-17(22(28)29-3)20(26)19-16(18)9-14(11-24-19)8-13-4-6-15(23)7-5-13/h4-7,11-13,31H,8-10H2,1-3H3,(H,27,29);2-5,11-13,28H,6-10H2,1H3,(H,26,29);4-7,9-12,26H,8H2,1-3H3,(H,25,27)
InChIKeyFVYIXROIIPHZMF-UHFFFAOYSA-N
MW1289.33 g/mol
LogP9.75
Rot. Bonds17

About methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate

methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate (PubChem CID 158158186) has the molecular formula C69H67F3N8O14 and a molecular weight of 1289.33 g/mol. Its IUPAC name is methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate
PubChem CID158158186
Molecular FormulaC69H67F3N8O14
Molecular Weight1289.33 g/mol
Exact Mass1288.47
IUPAC Namemethyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NN2CCOCC2)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(NC(=O)C(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(NC(=O)CCC(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C24H24FN3O5.C23H22FN3O5.C22H21FN2O4/c1-28(2)21(30)9-8-20(29)27-19-12-18(24(32)33-3)23(31)22-17(19)11-15(13-26-22)10-14-4-6-16(25)7-5-14;1-31-23(30)19-12-18(22(29)26-27-6-8-32-9-7-27)17-11-15(13-25-20(17)21(19)28)10-14-2-4-16(24)5-3-14;1-12(2)21(27)25-18-10-17(22(28)29-3)20(26)19-16(18)9-14(11-24-19)8-13-4-6-15(23)7-5-13/h4-7,11-13,31H,8-10H2,1-3H3,(H,27,29);2-5,11-13,28H,6-10H2,1H3,(H,26,29);4-7,9-12,26H,8H2,1-3H3,(H,25,27)
InChIKeyFVYIXROIIPHZMF-UHFFFAOYSA-N
XLogP9.75
TPSA298.34 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001289.33
LogP ≤ 59.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate?
The IUPAC name of methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate (CID 158158186) is methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate is COC(=O)c1cc(C(=O)NN2CCOCC2)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(NC(=O)C(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(NC(=O)CCC(=O)N(C)C)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate?
The InChIKey is FVYIXROIIPHZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5.C23H22FN3O5.C22H21FN2O4/c1-28(2)21(30)9-8-20(29)27-19-12-18(24(32)33-3)23(31)22-17(19)11-15(13-26-22)10-14-4-6-16(25)7-5-14;1-31-23(30)19-12-18(22(29)26-27-6-8-32-9-7-27)17-11-15(13-25-20(17)21(19)28)10-14-2-4-16(24)5-3-14;1-12(2)21(27)25-18-10-17(22(28)29-3)20(26)19-16(18)9-14(11-24-19)8-13-4-6-15(23)7-5-13/h4-7,11-13,31H,8-10H2,1-3H3,(H,27,29);2-5,11-13,28H,6-10H2,1H3,(H,26,29);4-7,9-12,26H,8H2,1-3H3,(H,25,27).
What are the key properties of methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate?
methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate has a molecular weight of 1289.33 g/mol, XLogP of 9.75, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(dimethylamino)-4-oxobutanoyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methylpropanoylamino)quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholin-4-ylcarbamoyl)quinoline-7-carboxylate is sourced from PubChem (CID 158158186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).