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

C24H25N3O5 — CID 5072247

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
SMILESCCOc1ccc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H25N3O5/c1-2-30-18-9-7-17(8-10-18)27-22(28)20-6-4-3-5-19(20)21(25-27)23(29)26-13-11-24(12-14-26)31-15-16-32-24/h3-10H,2,11-16H2,1H3
InChIKeyNUWRGOYGXAVWFI-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.76
Rot. Bonds4

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

4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one (PubChem CID 5072247) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
PubChem CID5072247
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
SMILESCCOc1ccc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H25N3O5/c1-2-30-18-9-7-17(8-10-18)27-22(28)20-6-4-3-5-19(20)21(25-27)23(29)26-13-11-24(12-14-26)31-15-16-32-24/h3-10H,2,11-16H2,1H3
InChIKeyNUWRGOYGXAVWFI-UHFFFAOYSA-N
XLogP2.76
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one (CID 5072247) is 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one is CCOc1ccc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one?
The InChIKey is NUWRGOYGXAVWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-2-30-18-9-7-17(8-10-18)27-22(28)20-6-4-3-5-19(20)21(25-27)23(29)26-13-11-24(12-14-26)31-15-16-32-24/h3-10H,2,11-16H2,1H3.
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one?
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one has a molecular weight of 435.48 g/mol, XLogP of 2.76, 4 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-(4-ethoxyphenyl)phthalazin-1-one is sourced from PubChem (CID 5072247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).