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

C25H28N2O5 — CID 10939029

IUPACmethyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2N=C(c3ccc(OC)c(OC)c3)C3CCCCC3C2=O)cc1
InChIInChI=1S/C25H28N2O5/c1-30-21-13-12-18(14-22(21)31-2)23-19-6-4-5-7-20(19)24(28)27(26-23)15-16-8-10-17(11-9-16)25(29)32-3/h8-14,19-20H,4-7,15H2,1-3H3
InChIKeyKPHBKZYONHHTQY-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.04
Rot. Bonds6

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

methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate (PubChem CID 10939029) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate
PubChem CID10939029
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namemethyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2N=C(c3ccc(OC)c(OC)c3)C3CCCCC3C2=O)cc1
InChIInChI=1S/C25H28N2O5/c1-30-21-13-12-18(14-22(21)31-2)23-19-6-4-5-7-20(19)24(28)27(26-23)15-16-8-10-17(11-9-16)25(29)32-3/h8-14,19-20H,4-7,15H2,1-3H3
InChIKeyKPHBKZYONHHTQY-UHFFFAOYSA-N
XLogP4.04
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate (CID 10939029) is methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate is COC(=O)c1ccc(CN2N=C(c3ccc(OC)c(OC)c3)C3CCCCC3C2=O)cc1.
What is the InChIKey of methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate?
The InChIKey is KPHBKZYONHHTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-30-21-13-12-18(14-22(21)31-2)23-19-6-4-5-7-20(19)24(28)27(26-23)15-16-8-10-17(11-9-16)25(29)32-3/h8-14,19-20H,4-7,15H2,1-3H3.
What are the key properties of methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate?
methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate has a molecular weight of 436.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate is sourced from PubChem (CID 10939029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).