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

C19H24N2O6 — CID 118636918

IUPACmethyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)C1=C(O)[C@@]2(C)CCCN2N(Cc2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C19H24N2O6/c1-19-8-5-9-21(19)20(17(23)15(16(19)22)18(24)27-4)11-12-6-7-13(25-2)10-14(12)26-3/h6-7,10,22H,5,8-9,11H2,1-4H3/t19-/m1/s1
InChIKeyLYVKKPTYXQFLPR-LJQANCHMSA-N
MW376.41 g/mol
LogP1.80
Rot. Bonds5

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

methyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 118636918) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID118636918
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Namemethyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)C1=C(O)[C@@]2(C)CCCN2N(Cc2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C19H24N2O6/c1-19-8-5-9-21(19)20(17(23)15(16(19)22)18(24)27-4)11-12-6-7-13(25-2)10-14(12)26-3/h6-7,10,22H,5,8-9,11H2,1-4H3/t19-/m1/s1
InChIKeyLYVKKPTYXQFLPR-LJQANCHMSA-N
XLogP1.80
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of methyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 118636918) is methyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for methyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for methyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate is COC(=O)C1=C(O)[C@@]2(C)CCCN2N(Cc2ccc(OC)cc2OC)C1=O.
What is the InChIKey of methyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is LYVKKPTYXQFLPR-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-19-8-5-9-21(19)20(17(23)15(16(19)22)18(24)27-4)11-12-6-7-13(25-2)10-14(12)26-3/h6-7,10,22H,5,8-9,11H2,1-4H3/t19-/m1/s1.
What are the key properties of methyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
methyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 118636918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).