2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one

C27H31N3O3 — CID 16885034

IUPAC2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CCCC(=O)N3CCC(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C27H31N3O3/c1-33-24-11-9-23(10-12-24)25-13-14-27(32)30(28-25)17-5-8-26(31)29-18-15-22(16-19-29)20-21-6-3-2-4-7-21/h2-4,6-7,9-14,22H,5,8,15-20H2,1H3
InChIKeyPWZSAPADWWKENN-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.18
Rot. Bonds8

About 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one

2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one (PubChem CID 16885034) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one
PubChem CID16885034
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CCCC(=O)N3CCC(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C27H31N3O3/c1-33-24-11-9-23(10-12-24)25-13-14-27(32)30(28-25)17-5-8-26(31)29-18-15-22(16-19-29)20-21-6-3-2-4-7-21/h2-4,6-7,9-14,22H,5,8,15-20H2,1H3
InChIKeyPWZSAPADWWKENN-UHFFFAOYSA-N
XLogP4.18
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one with MolForge

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Related Compounds

2-[(4-benzylpiperidin-1-yl)methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 11280723
2-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]-6-phenylpyridazin-3-one
CID 16884527
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one
CID 121051013
N-benzyl-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide
CID 16885143
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
CID 86278511
N-(4-methoxyphenyl)-4-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 16884439
N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 46372473
2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one
CID 16885757
1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 124749146
N-[(2-chlorophenyl)methyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885126
2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 16669446

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one (CID 16885034) is 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one is COc1ccc(-c2ccc(=O)n(CCCC(=O)N3CCC(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one?
The InChIKey is PWZSAPADWWKENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-33-24-11-9-23(10-12-24)25-13-14-27(32)30(28-25)17-5-8-26(31)29-18-15-22(16-19-29)20-21-6-3-2-4-7-21/h2-4,6-7,9-14,22H,5,8,15-20H2,1H3.
What are the key properties of 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one?
2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one has a molecular weight of 445.56 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 16885034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).