4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one

C24H27N3O3 — CID 5072248

IUPAC4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
SMILESCCOc1ccc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H27N3O3/c1-4-30-19-11-9-18(10-12-19)27-23(28)21-8-6-5-7-20(21)22(25-27)24(29)26-14-16(2)13-17(3)15-26/h5-12,16-17H,4,13-15H2,1-3H3
InChIKeyRAPCVNQSYAFTDS-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.90
Rot. Bonds4

About 4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one

4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one (PubChem CID 5072248) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
PubChem CID5072248
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
SMILESCCOc1ccc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H27N3O3/c1-4-30-19-11-9-18(10-12-19)27-23(28)21-8-6-5-7-20(21)22(25-27)24(29)26-14-16(2)13-17(3)15-26/h5-12,16-17H,4,13-15H2,1-3H3
InChIKeyRAPCVNQSYAFTDS-UHFFFAOYSA-N
XLogP3.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one?
The IUPAC name of 4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one (CID 5072248) is 4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one.
What is the SMILES notation for 4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one?
The canonical SMILES for 4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one is CCOc1ccc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one?
The InChIKey is RAPCVNQSYAFTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-30-19-11-9-18(10-12-19)27-23(28)21-8-6-5-7-20(21)22(25-27)24(29)26-14-16(2)13-17(3)15-26/h5-12,16-17H,4,13-15H2,1-3H3.
What are the key properties of 4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one?
4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one has a molecular weight of 405.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidine-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one is sourced from PubChem (CID 5072248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).