6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide

C20H19N3O5 — CID 178115189

IUPAC6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C)oc2cc(Oc3ccnn4cc(C(O)O)c(C)c34)ccc12
InChIInChI=1S/C20H19N3O5/c1-10-14(20(25)26)9-23-18(10)15(6-7-22-23)28-12-4-5-13-16(8-12)27-11(2)17(13)19(24)21-3/h4-9,20,25-26H,1-3H3,(H,21,24)
InChIKeyBRGNAGKNVJIBHI-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.83
Rot. Bonds4

About 6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide

6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (PubChem CID 178115189) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
PubChem CID178115189
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C)oc2cc(Oc3ccnn4cc(C(O)O)c(C)c34)ccc12
InChIInChI=1S/C20H19N3O5/c1-10-14(20(25)26)9-23-18(10)15(6-7-22-23)28-12-4-5-13-16(8-12)27-11(2)17(13)19(24)21-3/h4-9,20,25-26H,1-3H3,(H,21,24)
InChIKeyBRGNAGKNVJIBHI-UHFFFAOYSA-N
XLogP2.83
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N,5-dimethyl-4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 178115018
6-[6-(8-azabicyclo[3.2.1]octane-3-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178114805
6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178114893
6-(7-hydroxyquinolin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 135507449
3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178115136
2-[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]quinolin-7-yl]oxyacetic acid
CID 11165656
6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde
CID 178114752
6-ethoxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178114801
6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde
CID 178114798
[(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite
CID 178114753
6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N-methylnaphthalene-1-carboxamide;1-methylpyrrolidine
CID 178115689
6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethylindolizine-1-carboxamide
CID 178115616

Frequently Asked Questions

What is the IUPAC name of 6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (CID 178115189) is 6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(C)oc2cc(Oc3ccnn4cc(C(O)O)c(C)c34)ccc12.
What is the InChIKey of 6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?
The InChIKey is BRGNAGKNVJIBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-10-14(20(25)26)9-23-18(10)15(6-7-22-23)28-12-4-5-13-16(8-12)27-11(2)17(13)19(24)21-3/h4-9,20,25-26H,1-3H3,(H,21,24).
What are the key properties of 6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?
6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide has a molecular weight of 381.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 178115189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).