1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one

C18H17N3O4 — CID 72719224

IUPAC1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCn1nc(C(=O)N2CCCC3(C2)OC(=O)c2ccccc23)ccc1=O
InChIInChI=1S/C18H17N3O4/c1-20-15(22)8-7-14(19-20)16(23)21-10-4-9-18(11-21)13-6-3-2-5-12(13)17(24)25-18/h2-3,5-8H,4,9-11H2,1H3
InChIKeyYZHVQZHSFLDOBJ-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.08
Rot. Bonds1

About 1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one

1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 72719224) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID72719224
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCn1nc(C(=O)N2CCCC3(C2)OC(=O)c2ccccc23)ccc1=O
InChIInChI=1S/C18H17N3O4/c1-20-15(22)8-7-14(19-20)16(23)21-10-4-9-18(11-21)13-6-3-2-5-12(13)17(24)25-18/h2-3,5-8H,4,9-11H2,1H3
InChIKeyYZHVQZHSFLDOBJ-UHFFFAOYSA-N
XLogP1.08
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of 1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one (CID 72719224) is 1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for 1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for 1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one is Cn1nc(C(=O)N2CCCC3(C2)OC(=O)c2ccccc23)ccc1=O.
What is the InChIKey of 1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is YZHVQZHSFLDOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-20-15(22)8-7-14(19-20)16(23)21-10-4-9-18(11-21)13-6-3-2-5-12(13)17(24)25-18/h2-3,5-8H,4,9-11H2,1H3.
What are the key properties of 1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 339.35 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 72719224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).