2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one

C21H25N3O4 — CID 3550503

IUPAC2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(CCC(=O)N3CCC4(CC3)OCCO4)n2)cc1
InChIInChI=1S/C21H25N3O4/c1-16-2-4-17(5-3-16)18-6-7-20(26)24(22-18)11-8-19(25)23-12-9-21(10-13-23)27-14-15-28-21/h2-7H,8-15H2,1H3
InChIKeyMRICJUUNLFRBNT-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.97
Rot. Bonds4

About 2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one

2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one (PubChem CID 3550503) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one
PubChem CID3550503
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(CCC(=O)N3CCC4(CC3)OCCO4)n2)cc1
InChIInChI=1S/C21H25N3O4/c1-16-2-4-17(5-3-16)18-6-7-20(26)24(22-18)11-8-19(25)23-12-9-21(10-13-23)27-14-15-28-21/h2-7H,8-15H2,1H3
InChIKeyMRICJUUNLFRBNT-UHFFFAOYSA-N
XLogP1.97
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-6-phenylpyridazin-3(2H)-one
CID 4061012
2-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3(2H)-one
CID 4582586
6-(4-chlorophenyl)-2-[3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-3-oxopropyl]pyridazin-3(2H)-one
CID 5046312
2-[3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-3-oxopropyl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3(2H)-one
CID 16194625
2-[3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-3-oxopropyl]-6-(4-ethylphenyl)-4,5-dihydropyridazin-3(2H)-one
CID 16188118
2-[3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-3-oxopropyl]-6-phenyl-4,5-dihydro-3(2H)-pyridazinone
CID 6624480
2-[2-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-6-phenyl-4,5-dihydropyridazin-3-one
CID 20968259
2-[2-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one
CID 20968350
2-[3-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-phenylpyridazin-3-one
CID 3364816
2-[3-(3,5-Dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one
CID 4136096
6-(4-Methylphenyl)-2-(3-morpholin-4-yl-3-oxopropyl)pyridazin-3-one
CID 4245979
1,4-Dioxa-8-azaspiro[4.5]dec-8-YL[2-methyl-5-(4-methylphenyl)-1,1-dioxido-2H-1,2,6-thiadiazin-3-YL]methanone
CID 17253543

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one (CID 3550503) is 2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one is Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CCC4(CC3)OCCO4)n2)cc1.
What is the InChIKey of 2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one?
The InChIKey is MRICJUUNLFRBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-16-2-4-17(5-3-16)18-6-7-20(26)24(22-18)11-8-19(25)23-12-9-21(10-13-23)27-14-15-28-21/h2-7H,8-15H2,1H3.
What are the key properties of 2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one?
2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one has a molecular weight of 383.45 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 3550503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).