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

C25H28BrN3O3 — CID 66561243

IUPACN-(4-bromophenyl)-2-[5-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide
SMILESCCCC[C@H](c1cccc(OC)c1)c1cc(C)nn(CC(=O)Nc2ccc(Br)cc2)c1=O
InChIInChI=1S/C25H28BrN3O3/c1-4-5-9-22(18-7-6-8-21(15-18)32-3)23-14-17(2)28-29(25(23)31)16-24(30)27-20-12-10-19(26)11-13-20/h6-8,10-15,22H,4-5,9,16H2,1-3H3,(H,27,30)/t22-/m1/s1
InChIKeyCZJKECYWPYQOKH-JOCHJYFZSA-N
MW498.42 g/mol
LogP5.28
Rot. Bonds9

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

N-(4-bromophenyl)-2-[5-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide (PubChem CID 66561243) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide
PubChem CID66561243
Molecular FormulaC25H28BrN3O3
Molecular Weight498.42 g/mol
Exact Mass497.13
IUPAC NameN-(4-bromophenyl)-2-[5-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide
SMILESCCCC[C@H](c1cccc(OC)c1)c1cc(C)nn(CC(=O)Nc2ccc(Br)cc2)c1=O
InChIInChI=1S/C25H28BrN3O3/c1-4-5-9-22(18-7-6-8-21(15-18)32-3)23-14-17(2)28-29(25(23)31)16-24(30)27-20-12-10-19(26)11-13-20/h6-8,10-15,22H,4-5,9,16H2,1-3H3,(H,27,30)/t22-/m1/s1
InChIKeyCZJKECYWPYQOKH-JOCHJYFZSA-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-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide (CID 66561243) is N-(4-bromophenyl)-2-[5-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide is CCCC[C@H](c1cccc(OC)c1)c1cc(C)nn(CC(=O)Nc2ccc(Br)cc2)c1=O.
What is the InChIKey of N-(4-bromophenyl)-2-[5-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide?
The InChIKey is CZJKECYWPYQOKH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-4-5-9-22(18-7-6-8-21(15-18)32-3)23-14-17(2)28-29(25(23)31)16-24(30)27-20-12-10-19(26)11-13-20/h6-8,10-15,22H,4-5,9,16H2,1-3H3,(H,27,30)/t22-/m1/s1.
What are the key properties of N-(4-bromophenyl)-2-[5-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide?
N-(4-bromophenyl)-2-[5-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide 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-[(1R)-1-(3-methoxyphenyl)pentyl]-3-methyl-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 66561243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).