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

C24H28F3N3O4 — CID 123708324

IUPAC5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
SMILESCOc1ccc(C)c(C23CCN(CC(F)(F)F)C(C)C2(O)Cc2cc(C(N)=O)c(=O)[nH]c2C3)c1
InChIInChI=1S/C24H28F3N3O4/c1-13-4-5-16(34-3)9-18(13)22-6-7-30(12-24(25,26)27)14(2)23(22,33)10-15-8-17(20(28)31)21(32)29-19(15)11-22/h4-5,8-9,14,33H,6-7,10-12H2,1-3H3,(H2,28,31)(H,29,32)
InChIKeyCAKAZLJFGJPHHY-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.22
Rot. Bonds4

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

5a-hydroxy-9a-(5-methoxy-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 123708324) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 5a-hydroxy-9a-(5-methoxy-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 Name5a-hydroxy-9a-(5-methoxy-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 CID123708324
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
SMILESCOc1ccc(C)c(C23CCN(CC(F)(F)F)C(C)C2(O)Cc2cc(C(N)=O)c(=O)[nH]c2C3)c1
InChIInChI=1S/C24H28F3N3O4/c1-13-4-5-16(34-3)9-18(13)22-6-7-30(12-24(25,26)27)14(2)23(22,33)10-15-8-17(20(28)31)21(32)29-19(15)11-22/h4-5,8-9,14,33H,6-7,10-12H2,1-3H3,(H2,28,31)(H,29,32)
InChIKeyCAKAZLJFGJPHHY-UHFFFAOYSA-N
XLogP2.22
TPSA108.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5a-hydroxy-9a-(5-methoxy-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 5a-hydroxy-9a-(5-methoxy-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 123708324) is 5a-hydroxy-9a-(5-methoxy-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 5a-hydroxy-9a-(5-methoxy-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 5a-hydroxy-9a-(5-methoxy-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 COc1ccc(C)c(C23CCN(CC(F)(F)F)C(C)C2(O)Cc2cc(C(N)=O)c(=O)[nH]c2C3)c1.
What is the InChIKey of 5a-hydroxy-9a-(5-methoxy-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 CAKAZLJFGJPHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-13-4-5-16(34-3)9-18(13)22-6-7-30(12-24(25,26)27)14(2)23(22,33)10-15-8-17(20(28)31)21(32)29-19(15)11-22/h4-5,8-9,14,33H,6-7,10-12H2,1-3H3,(H2,28,31)(H,29,32).
What are the key properties of 5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide?
5a-hydroxy-9a-(5-methoxy-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 479.50 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5a-hydroxy-9a-(5-methoxy-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 123708324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).