1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid

C18H22N2O6 — CID 118624335

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid
SMILESCOc1ccc(CN2C(=O)C(C(=O)O)=C(O)C3(C)CCCN23)c(OC)c1
InChIInChI=1S/C18H22N2O6/c1-18-7-4-8-20(18)19(16(22)14(15(18)21)17(23)24)10-11-5-6-12(25-2)9-13(11)26-3/h5-6,9,21H,4,7-8,10H2,1-3H3,(H,23,24)
InChIKeyUGRQQFDWDSKMOD-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.71
Rot. Bonds5

About 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid

1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid (PubChem CID 118624335) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid
PubChem CID118624335
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid
SMILESCOc1ccc(CN2C(=O)C(C(=O)O)=C(O)C3(C)CCCN23)c(OC)c1
InChIInChI=1S/C18H22N2O6/c1-18-7-4-8-20(18)19(16(22)14(15(18)21)17(23)24)10-11-5-6-12(25-2)9-13(11)26-3/h5-6,9,21H,4,7-8,10H2,1-3H3,(H,23,24)
InChIKeyUGRQQFDWDSKMOD-UHFFFAOYSA-N
XLogP1.71
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
(4S)-8-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97186659
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
tert-butyl (4R)-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 97305379
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane
CID 123741698
1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-3,4-dicarboxylic acid
CID 123329362
2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 97149432
2-(2,4-dimethoxyphenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727352
methyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]acetate
CID 57443431
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(5S,7S)-7-amino-2-[(2,4-dimethoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one
CID 58237137

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid (CID 118624335) is 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid is COc1ccc(CN2C(=O)C(C(=O)O)=C(O)C3(C)CCCN23)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The InChIKey is UGRQQFDWDSKMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-18-7-4-8-20(18)19(16(22)14(15(18)21)17(23)24)10-11-5-6-12(25-2)9-13(11)26-3/h5-6,9,21H,4,7-8,10H2,1-3H3,(H,23,24).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid is sourced from PubChem (CID 118624335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).