(9aR)-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;methanethiol

C24H30F3N3O4S — CID 144643674

IUPAC(9aR)-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;methanethiol
SMILESCS.Cc1ccc(O)cc1[C@]12CCN(CC(F)(F)F)C(C)C1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C2
InChIInChI=1S/C23H26F3N3O4.CH4S/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;1-2/h3-4,7-8,13,30,33H,5-6,9-11H2,1-2H3,(H2,27,31)(H,28,32);2H,1H3/t13?,21-,22?;/m1./s1
InChIKeyGYTQWAQUZPBJJL-SPPGOFHNSA-N
MW513.58 g/mol
LogP2.46
Rot. Bonds3

About (9aR)-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;methanethiol

(9aR)-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;methanethiol (PubChem CID 144643674) has the molecular formula C24H30F3N3O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is (9aR)-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;methanethiol.

Molecular Properties

Compound Name(9aR)-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;methanethiol
PubChem CID144643674
Molecular FormulaC24H30F3N3O4S
Molecular Weight513.58 g/mol
Exact Mass513.19
IUPAC Name(9aR)-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;methanethiol
SMILESCS.Cc1ccc(O)cc1[C@]12CCN(CC(F)(F)F)C(C)C1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C2
InChIInChI=1S/C23H26F3N3O4.CH4S/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;1-2/h3-4,7-8,13,30,33H,5-6,9-11H2,1-2H3,(H2,27,31)(H,28,32);2H,1H3/t13?,21-,22?;/m1./s1
InChIKeyGYTQWAQUZPBJJL-SPPGOFHNSA-N
XLogP2.46
TPSA119.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-5a,6-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 144643576
(1R,10S,11R)-10,18-dihydroxy-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 126489858
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123866578
5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 126489989
N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643715
7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-N-(1-phenylpropan-2-yl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;formamide
CID 144643714
(5aS,6R,9aR)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-2-oxo-5,6,7,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
CID 144643650
3-benzoyl-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643582
(5aS,6R,9aR)-7-(cyclopropylmethyl)-5a-hydroxy-3-(methoxymethyl)-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643706
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262254
(2S)-1-[(1R,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide
CID 163415998
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231109

Frequently Asked Questions

What is the IUPAC name of (9aR)-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;methanethiol?
The IUPAC name of (9aR)-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;methanethiol (CID 144643674) is (9aR)-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;methanethiol.
What is the SMILES notation for (9aR)-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;methanethiol?
The canonical SMILES for (9aR)-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;methanethiol is CS.Cc1ccc(O)cc1[C@]12CCN(CC(F)(F)F)C(C)C1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C2.
What is the InChIKey of (9aR)-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;methanethiol?
The InChIKey is GYTQWAQUZPBJJL-SPPGOFHNSA-N. The full InChI is InChI=1S/C23H26F3N3O4.CH4S/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;1-2/h3-4,7-8,13,30,33H,5-6,9-11H2,1-2H3,(H2,27,31)(H,28,32);2H,1H3/t13?,21-,22?;/m1./s1.
What are the key properties of (9aR)-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;methanethiol?
(9aR)-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;methanethiol has a molecular weight of 513.58 g/mol, XLogP of 2.46, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-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;methanethiol is sourced from PubChem (CID 144643674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).