4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C24H26N2O4 — CID 10862396

IUPAC4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(CC(=O)c3ccccc3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C24H26N2O4/c1-29-21-13-12-17(14-22(21)30-2)23-18-10-6-7-11-19(18)24(28)26(25-23)15-20(27)16-8-4-3-5-9-16/h3-5,8-9,12-14,18-19H,6-7,10-11,15H2,1-2H3
InChIKeyHMKJSFGZWJJYNY-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.94
Rot. Bonds6

About 4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 10862396) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID10862396
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(CC(=O)c3ccccc3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C24H26N2O4/c1-29-21-13-12-17(14-22(21)30-2)23-18-10-6-7-11-19(18)24(28)26(25-23)15-20(27)16-8-4-3-5-9-16/h3-5,8-9,12-14,18-19H,6-7,10-11,15H2,1-2H3
InChIKeyHMKJSFGZWJJYNY-UHFFFAOYSA-N
XLogP3.94
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 10862396) is 4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(CC(=O)c3ccccc3)C(=O)C3CCCCC23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is HMKJSFGZWJJYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-29-21-13-12-17(14-22(21)30-2)23-18-10-6-7-11-19(18)24(28)26(25-23)15-20(27)16-8-4-3-5-9-16/h3-5,8-9,12-14,18-19H,6-7,10-11,15H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 406.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 10862396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).