2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide

C29H31N5O5 — CID 11124276

IUPAC2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
SMILESCOc1ccc(C2=NN(CC(=O)Nc3cccc(C4=NNC(=O)CC4C)c3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C29H31N5O5/c1-17-13-25(35)31-32-27(17)18-7-6-8-20(14-18)30-26(36)16-34-29(37)22-10-5-4-9-21(22)28(33-34)19-11-12-23(38-2)24(15-19)39-3/h4-8,11-12,14-15,17,21-22H,9-10,13,16H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyXIYCOQBLMCIMFX-UHFFFAOYSA-N
MW529.60 g/mol
LogP3.33
Rot. Bonds7

About 2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide

2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide (PubChem CID 11124276) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
PubChem CID11124276
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
SMILESCOc1ccc(C2=NN(CC(=O)Nc3cccc(C4=NNC(=O)CC4C)c3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C29H31N5O5/c1-17-13-25(35)31-32-27(17)18-7-6-8-20(14-18)30-26(36)16-34-29(37)22-10-5-4-9-21(22)28(33-34)19-11-12-23(38-2)24(15-19)39-3/h4-8,11-12,14-15,17,21-22H,9-10,13,16H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyXIYCOQBLMCIMFX-UHFFFAOYSA-N
XLogP3.33
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide (CID 11124276) is 2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide is COc1ccc(C2=NN(CC(=O)Nc3cccc(C4=NNC(=O)CC4C)c3)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide?
The InChIKey is XIYCOQBLMCIMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-17-13-25(35)31-32-27(17)18-7-6-8-20(14-18)30-26(36)16-34-29(37)22-10-5-4-9-21(22)28(33-34)19-11-12-23(38-2)24(15-19)39-3/h4-8,11-12,14-15,17,21-22H,9-10,13,16H2,1-3H3,(H,30,36)(H,31,35).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide?
2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide has a molecular weight of 529.60 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[3-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide is sourced from PubChem (CID 11124276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).