7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid

C25H32N2O4 — CID 123526515

IUPAC7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
SMILESCc1ccc(O)cc1C12CCN(CC3CC3)C(C)C1CC1C=C(C(=O)O)C(=O)NC1C2
InChIInChI=1S/C25H32N2O4/c1-14-3-6-18(28)11-20(14)25-7-8-27(13-16-4-5-16)15(2)21(25)10-17-9-19(24(30)31)23(29)26-22(17)12-25/h3,6,9,11,15-17,21-22,28H,4-5,7-8,10,12-13H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyNROFBLCTMSLWSL-UHFFFAOYSA-N
MW424.54 g/mol
LogP2.98
Rot. Bonds4

About 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid

7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid (PubChem CID 123526515) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
PubChem CID123526515
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
SMILESCc1ccc(O)cc1C12CCN(CC3CC3)C(C)C1CC1C=C(C(=O)O)C(=O)NC1C2
InChIInChI=1S/C25H32N2O4/c1-14-3-6-18(28)11-20(14)25-7-8-27(13-16-4-5-16)15(2)21(25)10-17-9-19(24(30)31)23(29)26-22(17)12-25/h3,6,9,11,15-17,21-22,28H,4-5,7-8,10,12-13H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyNROFBLCTMSLWSL-UHFFFAOYSA-N
XLogP2.98
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

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Related Compounds

7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 123217052
[(6R)-7-(cyclopropylmethyl)-2-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-1,2,5,5a,6,8,9,10-octahydropyrido[3,4-g]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 126489976
(5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 126489977
(5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-carbonyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 163596932
N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643632
3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide
CID 146226382
2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid
CID 126581632
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643688
[2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea
CID 126490351
(E)-3-[2-(cyclopropylmethyl)-6-formamido-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,8,8a-hexahydroisoquinolin-7-yl]-N-heptan-4-yl-N,2-dimethylprop-2-enamide
CID 144643570
(1R,9R,13S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 50909104
(1S,9S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 71167643

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid?
The IUPAC name of 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid (CID 123526515) is 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid?
The canonical SMILES for 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid is Cc1ccc(O)cc1C12CCN(CC3CC3)C(C)C1CC1C=C(C(=O)O)C(=O)NC1C2.
What is the InChIKey of 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid?
The InChIKey is NROFBLCTMSLWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-14-3-6-18(28)11-20(14)25-7-8-27(13-16-4-5-16)15(2)21(25)10-17-9-19(24(30)31)23(29)26-22(17)12-25/h3,6,9,11,15-17,21-22,28H,4-5,7-8,10,12-13H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid?
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid has a molecular weight of 424.54 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid is sourced from PubChem (CID 123526515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).