4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one

C20H25Cl2N3O3 — CID 18142402

IUPAC4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one
SMILESCOc1cc(CCC2CCN(Cn3ncc(Cl)c(Cl)c3=O)CC2)cc(OC)c1
InChIInChI=1S/C20H25Cl2N3O3/c1-27-16-9-15(10-17(11-16)28-2)4-3-14-5-7-24(8-6-14)13-25-20(26)19(22)18(21)12-23-25/h9-12,14H,3-8,13H2,1-2H3
InChIKeyWAFGHYPQOKVAQE-UHFFFAOYSA-N
MW426.34 g/mol
LogP3.87
Rot. Bonds7

About 4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one

4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one (PubChem CID 18142402) has the molecular formula C20H25Cl2N3O3 and a molecular weight of 426.34 g/mol. Its IUPAC name is 4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one
PubChem CID18142402
Molecular FormulaC20H25Cl2N3O3
Molecular Weight426.34 g/mol
Exact Mass425.13
IUPAC Name4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one
SMILESCOc1cc(CCC2CCN(Cn3ncc(Cl)c(Cl)c3=O)CC2)cc(OC)c1
InChIInChI=1S/C20H25Cl2N3O3/c1-27-16-9-15(10-17(11-16)28-2)4-3-14-5-7-24(8-6-14)13-25-20(26)19(22)18(21)12-23-25/h9-12,14H,3-8,13H2,1-2H3
InChIKeyWAFGHYPQOKVAQE-UHFFFAOYSA-N
XLogP3.87
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one (CID 18142402) is 4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one is COc1cc(CCC2CCN(Cn3ncc(Cl)c(Cl)c3=O)CC2)cc(OC)c1.
What is the InChIKey of 4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one?
The InChIKey is WAFGHYPQOKVAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O3/c1-27-16-9-15(10-17(11-16)28-2)4-3-14-5-7-24(8-6-14)13-25-20(26)19(22)18(21)12-23-25/h9-12,14H,3-8,13H2,1-2H3.
What are the key properties of 4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one?
4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one has a molecular weight of 426.34 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 18142402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).