1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid

C25H32N2O5 — CID 144978545

IUPAC1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid
SMILESCCn1c2c(cc(C(=O)O)c1=O)CC1(O)C(C)N(C)CCC1(c1cc(OC)ccc1C)C2
InChIInChI=1S/C25H32N2O5/c1-6-27-21-14-24(20-12-18(32-5)8-7-15(20)2)9-10-26(4)16(3)25(24,31)13-17(21)11-19(22(27)28)23(29)30/h7-8,11-12,16,31H,6,9-10,13-14H2,1-5H3,(H,29,30)
InChIKeyVOGFXJXHRIKFRY-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.38
Rot. Bonds4

About 1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid

1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid (PubChem CID 144978545) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid
PubChem CID144978545
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid
SMILESCCn1c2c(cc(C(=O)O)c1=O)CC1(O)C(C)N(C)CCC1(c1cc(OC)ccc1C)C2
InChIInChI=1S/C25H32N2O5/c1-6-27-21-14-24(20-12-18(32-5)8-7-15(20)2)9-10-26(4)16(3)25(24,31)13-17(21)11-19(22(27)28)23(29)30/h7-8,11-12,16,31H,6,9-10,13-14H2,1-5H3,(H,29,30)
InChIKeyVOGFXJXHRIKFRY-UHFFFAOYSA-N
XLogP2.38
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid with MolForge

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Related Compounds

(10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 144978494
(1R,10S,11R)-4-ethyl-10-hydroxy-16-methoxy-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 134450516
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
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 90231387
(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
(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
N-carbamoyl-2-[(4R)-3-hydroxy-4-(5-methoxy-2-methylphenyl)-1,2-dimethyl-3-propylpiperidin-4-yl]acetamide
CID 126490790
2-(cyclopropylmethyl)-8a-hydroxy-7-(2-hydroxyethyl)-4a-(5-methoxy-2-methylphenyl)-1-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 123696708
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
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
(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(3-methylbut-2-enyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490590
1,3'-diethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 123535248

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid (CID 144978545) is 1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid is CCn1c2c(cc(C(=O)O)c1=O)CC1(O)C(C)N(C)CCC1(c1cc(OC)ccc1C)C2.
What is the InChIKey of 1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid?
The InChIKey is VOGFXJXHRIKFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-6-27-21-14-24(20-12-18(32-5)8-7-15(20)2)9-10-26(4)16(3)25(24,31)13-17(21)11-19(22(27)28)23(29)30/h7-8,11-12,16,31H,6,9-10,13-14H2,1-5H3,(H,29,30).
What are the key properties of 1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid?
1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid is sourced from PubChem (CID 144978545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).