(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one

C21H22BrN3O3 — CID 170157179

IUPAC(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)/C=C(\C)c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C21H22BrN3O3/c1-15(16-3-6-18(22)7-4-16)13-20(26)24-9-11-25(12-10-24)21(27)17-5-8-19(28-2)23-14-17/h3-8,13-14H,9-12H2,1-2H3/b15-13+
InChIKeySFZVRDXUPDAREN-FYWRMAATSA-N
MW444.33 g/mol
LogP3.24
Rot. Bonds4

About (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one (PubChem CID 170157179) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one
PubChem CID170157179
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)/C=C(\C)c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C21H22BrN3O3/c1-15(16-3-6-18(22)7-4-16)13-20(26)24-9-11-25(12-10-24)21(27)17-5-8-19(28-2)23-14-17/h3-8,13-14H,9-12H2,1-2H3/b15-13+
InChIKeySFZVRDXUPDAREN-FYWRMAATSA-N
XLogP3.24
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one (CID 170157179) is (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one is COc1ccc(C(=O)N2CCN(C(=O)/C=C(\C)c3ccc(Br)cc3)CC2)cn1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one?
The InChIKey is SFZVRDXUPDAREN-FYWRMAATSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-15(16-3-6-18(22)7-4-16)13-20(26)24-9-11-25(12-10-24)21(27)17-5-8-19(28-2)23-14-17/h3-8,13-14H,9-12H2,1-2H3/b15-13+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 444.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 170157179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).