6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one

C25H31N5O4 — CID 20919882

IUPAC6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one
SMILESCCC(C(=O)N1CCC2(CC1)OCCO2)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O
InChIInChI=1S/C25H31N5O4/c1-5-20(23(31)28-12-10-25(11-13-28)33-14-15-34-25)30-24(32)22-21(17(3)26-30)18(4)29(27-22)19-8-6-16(2)7-9-19/h6-9,20H,5,10-15H2,1-4H3
InChIKeyGOPAYEXOMMCXRU-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.82
Rot. Bonds4

About 6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one

6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one (PubChem CID 20919882) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one
PubChem CID20919882
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one
SMILESCCC(C(=O)N1CCC2(CC1)OCCO2)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O
InChIInChI=1S/C25H31N5O4/c1-5-20(23(31)28-12-10-25(11-13-28)33-14-15-34-25)30-24(32)22-21(17(3)26-30)18(4)29(27-22)19-8-6-16(2)7-9-19/h6-9,20H,5,10-15H2,1-4H3
InChIKeyGOPAYEXOMMCXRU-UHFFFAOYSA-N
XLogP2.82
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one (CID 20919882) is 6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one is CCC(C(=O)N1CCC2(CC1)OCCO2)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O.
What is the InChIKey of 6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is GOPAYEXOMMCXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-5-20(23(31)28-12-10-25(11-13-28)33-14-15-34-25)30-24(32)22-21(17(3)26-30)18(4)29(27-22)19-8-6-16(2)7-9-19/h6-9,20H,5,10-15H2,1-4H3.
What are the key properties of 6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one?
6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 465.55 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 20919882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).