2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one

C23H31N5O3 — CID 53023453

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one
SMILESCOc1ccccc1N1CCN(c2ccc(=O)n(CC(=O)N3CCCCCC3)n2)CC1
InChIInChI=1S/C23H31N5O3/c1-31-20-9-5-4-8-19(20)25-14-16-26(17-15-25)21-10-11-22(29)28(24-21)18-23(30)27-12-6-2-3-7-13-27/h4-5,8-11H,2-3,6-7,12-18H2,1H3
InChIKeyPGHKGWSMGXKMPP-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.98
Rot. Bonds5

About 2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one

2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 53023453) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one
PubChem CID53023453
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one
SMILESCOc1ccccc1N1CCN(c2ccc(=O)n(CC(=O)N3CCCCCC3)n2)CC1
InChIInChI=1S/C23H31N5O3/c1-31-20-9-5-4-8-19(20)25-14-16-26(17-15-25)21-10-11-22(29)28(24-21)18-23(30)27-12-6-2-3-7-13-27/h4-5,8-11H,2-3,6-7,12-18H2,1H3
InChIKeyPGHKGWSMGXKMPP-UHFFFAOYSA-N
XLogP1.98
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 53003918
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-morpholin-4-ylpyridazin-3-one
CID 52900090
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-N-propan-2-ylacetamide
CID 53023459
6-cyclopropyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 122160611
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53023455
6-(2,5-dimethoxyphenyl)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 121052184
6-(3-methoxyphenyl)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 52902771
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
6-imidazol-1-yl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]pyridazin-3-one
CID 11825714
2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one
CID 52901384
6-(2,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7666598
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 35293166

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one (CID 53023453) is 2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one is COc1ccccc1N1CCN(c2ccc(=O)n(CC(=O)N3CCCCCC3)n2)CC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is PGHKGWSMGXKMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-31-20-9-5-4-8-19(20)25-14-16-26(17-15-25)21-10-11-22(29)28(24-21)18-23(30)27-12-6-2-3-7-13-27/h4-5,8-11H,2-3,6-7,12-18H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one?
2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 425.53 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 53023453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).