(5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide

C23H26F3N3O4 — CID 126489708

IUPAC(5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
SMILESCc1ccc(O)cc1C12CCN(CC(F)(F)F)[C@H](C)[C@]1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C2
InChIInChI=1S/C23H26F3N3O4/c1-12-3-4-15(30)8-17(12)21-5-6-29(11-23(24,25)26)13(2)22(21,33)9-14-7-16(19(27)31)20(32)28-18(14)10-21/h3-4,7-8,13,30,33H,5-6,9-11H2,1-2H3,(H2,27,31)(H,28,32)/t13-,21?,22-/m1/s1
InChIKeyZGJYVTKWKDIZGL-ZZEHIUDMSA-N
MW465.47 g/mol
LogP1.91
Rot. Bonds3

About (5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide

(5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide (PubChem CID 126489708) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is (5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide.

Molecular Properties

Compound Name(5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
PubChem CID126489708
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Name(5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
SMILESCc1ccc(O)cc1C12CCN(CC(F)(F)F)[C@H](C)[C@]1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C2
InChIInChI=1S/C23H26F3N3O4/c1-12-3-4-15(30)8-17(12)21-5-6-29(11-23(24,25)26)13(2)22(21,33)9-14-7-16(19(27)31)20(32)28-18(14)10-21/h3-4,7-8,13,30,33H,5-6,9-11H2,1-2H3,(H2,27,31)(H,28,32)/t13-,21?,22-/m1/s1
InChIKeyZGJYVTKWKDIZGL-ZZEHIUDMSA-N
XLogP1.91
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide?
The IUPAC name of (5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide (CID 126489708) is (5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide.
What is the SMILES notation for (5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide?
The canonical SMILES for (5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide is Cc1ccc(O)cc1C12CCN(CC(F)(F)F)[C@H](C)[C@]1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C2.
What is the InChIKey of (5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide?
The InChIKey is ZGJYVTKWKDIZGL-ZZEHIUDMSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-12-3-4-15(30)8-17(12)21-5-6-29(11-23(24,25)26)13(2)22(21,33)9-14-7-16(19(27)31)20(32)28-18(14)10-21/h3-4,7-8,13,30,33H,5-6,9-11H2,1-2H3,(H2,27,31)(H,28,32)/t13-,21?,22-/m1/s1.
What are the key properties of (5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide?
(5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide has a molecular weight of 465.47 g/mol, XLogP of 1.91, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide is sourced from PubChem (CID 126489708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).