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

C24H28N2O3 — CID 10960172

IUPAC4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(CCc3ccccc3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C24H28N2O3/c1-28-21-13-12-18(16-22(21)29-2)23-19-10-6-7-11-20(19)24(27)26(25-23)15-14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,19-20H,6-7,10-11,14-15H2,1-2H3
InChIKeyFDJPZBHXIZZOLP-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.30
Rot. Bonds6

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

4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 10960172) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID10960172
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(CCc3ccccc3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C24H28N2O3/c1-28-21-13-12-18(16-22(21)29-2)23-19-10-6-7-11-20(19)24(27)26(25-23)15-14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,19-20H,6-7,10-11,14-15H2,1-2H3
InChIKeyFDJPZBHXIZZOLP-UHFFFAOYSA-N
XLogP4.30
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 10960172) is 4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(CCc3ccccc3)C(=O)C3CCCCC23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is FDJPZBHXIZZOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-28-21-13-12-18(16-22(21)29-2)23-19-10-6-7-11-20(19)24(27)26(25-23)15-14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,19-20H,6-7,10-11,14-15H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 392.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 10960172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).