N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide

C25H28BrN3O3 — CID 122487974

IUPACN-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide
SMILESCCCCC(C(=O)Nc1ccc(Br)cc1)n1nc(C)cc(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C25H28BrN3O3/c1-4-5-9-23(24(30)27-21-12-10-20(26)11-13-21)29-25(31)19(14-17(2)28-29)15-18-7-6-8-22(16-18)32-3/h6-8,10-14,16,23H,4-5,9,15H2,1-3H3,(H,27,30)
InChIKeyPHRWKNKSKBJPRH-UHFFFAOYSA-N
MW498.42 g/mol
LogP5.28
Rot. Bonds9

About N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide

N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide (PubChem CID 122487974) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide
PubChem CID122487974
Molecular FormulaC25H28BrN3O3
Molecular Weight498.42 g/mol
Exact Mass497.13
IUPAC NameN-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide
SMILESCCCCC(C(=O)Nc1ccc(Br)cc1)n1nc(C)cc(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C25H28BrN3O3/c1-4-5-9-23(24(30)27-21-12-10-20(26)11-13-21)29-25(31)19(14-17(2)28-29)15-18-7-6-8-22(16-18)32-3/h6-8,10-14,16,23H,4-5,9,15H2,1-3H3,(H,27,30)
InChIKeyPHRWKNKSKBJPRH-UHFFFAOYSA-N
XLogP5.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide (CID 122487974) is N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide is CCCCC(C(=O)Nc1ccc(Br)cc1)n1nc(C)cc(Cc2cccc(OC)c2)c1=O.
What is the InChIKey of N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide?
The InChIKey is PHRWKNKSKBJPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-4-5-9-23(24(30)27-21-12-10-20(26)11-13-21)29-25(31)19(14-17(2)28-29)15-18-7-6-8-22(16-18)32-3/h6-8,10-14,16,23H,4-5,9,15H2,1-3H3,(H,27,30).
What are the key properties of N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide?
N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide has a molecular weight of 498.42 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]hexanamide is sourced from PubChem (CID 122487974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).