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

C25H30N2O5 — CID 10895444

IUPAC4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1cc(CN2N=C(c3ccc(OC)c(OC)c3)C3CCCCC3C2=O)cc(OC)c1
InChIInChI=1S/C25H30N2O5/c1-29-18-11-16(12-19(14-18)30-2)15-27-25(28)21-8-6-5-7-20(21)24(26-27)17-9-10-22(31-3)23(13-17)32-4/h9-14,20-21H,5-8,15H2,1-4H3
InChIKeyWDMINEFVSXLMJR-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.27
Rot. Bonds7

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

4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 10895444) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID10895444
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1cc(CN2N=C(c3ccc(OC)c(OC)c3)C3CCCCC3C2=O)cc(OC)c1
InChIInChI=1S/C25H30N2O5/c1-29-18-11-16(12-19(14-18)30-2)15-27-25(28)21-8-6-5-7-20(21)24(26-27)17-9-10-22(31-3)23(13-17)32-4/h9-14,20-21H,5-8,15H2,1-4H3
InChIKeyWDMINEFVSXLMJR-UHFFFAOYSA-N
XLogP4.27
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 10895444) is 4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1cc(CN2N=C(c3ccc(OC)c(OC)c3)C3CCCCC3C2=O)cc(OC)c1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is WDMINEFVSXLMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-29-18-11-16(12-19(14-18)30-2)15-27-25(28)21-8-6-5-7-20(21)24(26-27)17-9-10-22(31-3)23(13-17)32-4/h9-14,20-21H,5-8,15H2,1-4H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 438.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 10895444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).