methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate

C22H24N4O5 — CID 143565999

IUPACmethyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate
SMILESCOC(=O)C1=CC=C(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(C)O3)CN1
InChIInChI=1S/C22H24N4O5/c1-22(2)11-15-17(30-14-5-6-16(23-12-14)21(28)29-4)9-13(10-18(15)31-22)20(27)24-19-7-8-26(3)25-19/h5-10,23H,11-12H2,1-4H3,(H,24,25,27)
InChIKeyQCFGXKCZVBOOTK-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.31
Rot. Bonds5

About methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate

methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate (PubChem CID 143565999) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate
PubChem CID143565999
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Namemethyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate
SMILESCOC(=O)C1=CC=C(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(C)O3)CN1
InChIInChI=1S/C22H24N4O5/c1-22(2)11-15-17(30-14-5-6-16(23-12-14)21(28)29-4)9-13(10-18(15)31-22)20(27)24-19-7-8-26(3)25-19/h5-10,23H,11-12H2,1-4H3,(H,24,25,27)
InChIKeyQCFGXKCZVBOOTK-UHFFFAOYSA-N
XLogP2.31
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate?
The IUPAC name of methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate (CID 143565999) is methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate?
The canonical SMILES for methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate is COC(=O)C1=CC=C(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(C)O3)CN1.
What is the InChIKey of methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate?
The InChIKey is QCFGXKCZVBOOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-22(2)11-15-17(30-14-5-6-16(23-12-14)21(28)29-4)9-13(10-18(15)31-22)20(27)24-19-7-8-26(3)25-19/h5-10,23H,11-12H2,1-4H3,(H,24,25,27).
What are the key properties of methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate?
methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-1,2-dihydropyridine-6-carboxylate is sourced from PubChem (CID 143565999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).