3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate

C24H26ClN3O3 — CID 159553230

IUPAC3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
SMILESCN(C)CCCOC(=O)Cc1cccc(Cn2nc(-c3cccc(Cl)c3)ccc2=O)c1
InChIInChI=1S/C24H26ClN3O3/c1-27(2)12-5-13-31-24(30)15-18-6-3-7-19(14-18)17-28-23(29)11-10-22(26-28)20-8-4-9-21(25)16-20/h3-4,6-11,14,16H,5,12-13,15,17H2,1-2H3
InChIKeyMFQWIOUAFPKQEF-UHFFFAOYSA-N
MW439.94 g/mol
LogP3.65
Rot. Bonds9

About 3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate

3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate (PubChem CID 159553230) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
PubChem CID159553230
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
SMILESCN(C)CCCOC(=O)Cc1cccc(Cn2nc(-c3cccc(Cl)c3)ccc2=O)c1
InChIInChI=1S/C24H26ClN3O3/c1-27(2)12-5-13-31-24(30)15-18-6-3-7-19(14-18)17-28-23(29)11-10-22(26-28)20-8-4-9-21(25)16-20/h3-4,6-11,14,16H,5,12-13,15,17H2,1-2H3
InChIKeyMFQWIOUAFPKQEF-UHFFFAOYSA-N
XLogP3.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate?
The IUPAC name of 3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate (CID 159553230) is 3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for 3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate?
The canonical SMILES for 3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate is CN(C)CCCOC(=O)Cc1cccc(Cn2nc(-c3cccc(Cl)c3)ccc2=O)c1.
What is the InChIKey of 3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate?
The InChIKey is MFQWIOUAFPKQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-27(2)12-5-13-31-24(30)15-18-6-3-7-19(14-18)17-28-23(29)11-10-22(26-28)20-8-4-9-21(25)16-20/h3-4,6-11,14,16H,5,12-13,15,17H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate?
3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate has a molecular weight of 439.94 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 159553230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).