6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one

C30H30N4O3 — CID 18568923

IUPAC6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one
SMILESCOc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H30N4O3/c1-22-13-15-25(16-14-22)34-27(35)21-26(37-2)28(31-34)30(36)33-19-17-32(18-20-33)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,21,29H,17-20H2,1-2H3
InChIKeyXDZDDAJMYAMGHK-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.10
Rot. Bonds6

About 6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one

6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one (PubChem CID 18568923) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one
PubChem CID18568923
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one
SMILESCOc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H30N4O3/c1-22-13-15-25(16-14-22)34-27(35)21-26(37-2)28(31-34)30(36)33-19-17-32(18-20-33)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,21,29H,17-20H2,1-2H3
InChIKeyXDZDDAJMYAMGHK-UHFFFAOYSA-N
XLogP4.10
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one (CID 18568923) is 6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one is COc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one?
The InChIKey is XDZDDAJMYAMGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-22-13-15-25(16-14-22)34-27(35)21-26(37-2)28(31-34)30(36)33-19-17-32(18-20-33)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,21,29H,17-20H2,1-2H3.
What are the key properties of 6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one?
6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one has a molecular weight of 494.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-2-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 18568923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).