3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one

C20H22BrN3O3 — CID 170157417

IUPAC3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CCc3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C20H22BrN3O3/c1-27-18-8-5-16(14-22-18)20(26)24-12-10-23(11-13-24)19(25)9-4-15-2-6-17(21)7-3-15/h2-3,5-8,14H,4,9-13H2,1H3
InChIKeyNSFWSKALLMZZAM-UHFFFAOYSA-N
MW432.32 g/mol
LogP2.77
Rot. Bonds5

About 3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one

3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 170157417) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID170157417
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CCc3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C20H22BrN3O3/c1-27-18-8-5-16(14-22-18)20(26)24-12-10-23(11-13-24)19(25)9-4-15-2-6-17(21)7-3-15/h2-3,5-8,14H,4,9-13H2,1H3
InChIKeyNSFWSKALLMZZAM-UHFFFAOYSA-N
XLogP2.77
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one (CID 170157417) is 3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one is COc1ccc(C(=O)N2CCN(C(=O)CCc3ccc(Br)cc3)CC2)cn1.
What is the InChIKey of 3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is NSFWSKALLMZZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-27-18-8-5-16(14-22-18)20(26)24-12-10-23(11-13-24)19(25)9-4-15-2-6-17(21)7-3-15/h2-3,5-8,14H,4,9-13H2,1H3.
What are the key properties of 3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one?
3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 432.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 170157417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).