4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one

C23H23N3O5 — CID 3242286

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one
SMILESCOc1cccc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)c1
InChIInChI=1S/C23H23N3O5/c1-29-17-6-4-5-16(15-17)26-21(27)19-8-3-2-7-18(19)20(24-26)22(28)25-11-9-23(10-12-25)30-13-14-31-23/h2-8,15H,9-14H2,1H3
InChIKeyOHPHGRJRFZCAAZ-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.37
Rot. Bonds3

About 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one

4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one (PubChem CID 3242286) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one
PubChem CID3242286
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one
SMILESCOc1cccc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)c1
InChIInChI=1S/C23H23N3O5/c1-29-17-6-4-5-16(15-17)26-21(27)19-8-3-2-7-18(19)20(24-26)22(28)25-11-9-23(10-12-25)30-13-14-31-23/h2-8,15H,9-14H2,1H3
InChIKeyOHPHGRJRFZCAAZ-UHFFFAOYSA-N
XLogP2.37
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide
CID 2409944
N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 2704586
[2-(3-Methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide
CID 2623480
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2623482
N-1,3-benzodioxol-5-yl-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3235942
N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3240139
4-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-2-(4-methoxyphenyl)phthalazin-1(2H)-one
CID 3240784
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxo-1-phthalazinyl)acetamide
CID 3241256
Ethyl 4-[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]piperazine-1-carboxylate
CID 3243642
ethyl N-{[3-(3-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-yl]carbonyl}glycinate
CID 3243668
N-[3-(diethylamino)propyl]-3-(3,5-dimethoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3244231

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one (CID 3242286) is 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one is COc1cccc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)c1.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one?
The InChIKey is OHPHGRJRFZCAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-29-17-6-4-5-16(15-17)26-21(27)19-8-3-2-7-18(19)20(24-26)22(28)25-11-9-23(10-12-25)30-13-14-31-23/h2-8,15H,9-14H2,1H3.
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one?
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one has a molecular weight of 421.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one is sourced from PubChem (CID 3242286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).