4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one

C29H29N3O4 — CID 3270418

IUPAC4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one
SMILESCOc1cc(OC)cc(-n2nc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3c2=O)c1
InChIInChI=1S/C29H29N3O4/c1-35-23-17-22(18-24(19-23)36-2)32-28(33)26-11-7-6-10-25(26)27(30-32)29(34)31-14-12-21(13-15-31)16-20-8-4-3-5-9-20/h3-11,17-19,21H,12-16H2,1-2H3
InChIKeyAZSGFYFKFZCJSQ-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.50
Rot. Bonds6

About 4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one

4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one (PubChem CID 3270418) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one
PubChem CID3270418
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one
SMILESCOc1cc(OC)cc(-n2nc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3c2=O)c1
InChIInChI=1S/C29H29N3O4/c1-35-23-17-22(18-24(19-23)36-2)32-28(33)26-11-7-6-10-25(26)27(30-32)29(34)31-14-12-21(13-15-31)16-20-8-4-3-5-9-20/h3-11,17-19,21H,12-16H2,1-2H3
InChIKeyAZSGFYFKFZCJSQ-UHFFFAOYSA-N
XLogP4.50
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethoxyphenyl)-4-(morpholine-4-carbonyl)phthalazin-1-one
CID 4249553
4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 38574233
4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
CID 5130604
4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 55904452
4-(azetidine-1-carbonyl)-2-phenylphthalazin-1-one
CID 24503340
methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
CID 4249551
(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
CID 27553728
(4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone
CID 42755403
4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
CID 5072242
(4-benzylpiperidin-1-yl)-(3-methoxy-5-methylthiophen-2-yl)methanone
CID 68628444
4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 55905546
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one?
The IUPAC name of 4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one (CID 3270418) is 4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one.
What is the SMILES notation for 4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one?
The canonical SMILES for 4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one is COc1cc(OC)cc(-n2nc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3c2=O)c1.
What is the InChIKey of 4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one?
The InChIKey is AZSGFYFKFZCJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-35-23-17-22(18-24(19-23)36-2)32-28(33)26-11-7-6-10-25(26)27(30-32)29(34)31-14-12-21(13-15-31)16-20-8-4-3-5-9-20/h3-11,17-19,21H,12-16H2,1-2H3.
What are the key properties of 4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one?
4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one has a molecular weight of 483.57 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one is sourced from PubChem (CID 3270418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).