(E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one

C24H24ClN3O2 — CID 53248578

IUPAC(E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C24H24ClN3O2/c1-17(29)2-3-18-4-7-24(30)19(14-18)16-27-10-12-28(13-11-27)23-8-9-26-22-15-20(25)5-6-21(22)23/h2-9,14-15,30H,10-13,16H2,1H3/b3-2+
InChIKeyNIHAUCGYOAKOOV-NSCUHMNNSA-N
MW421.93 g/mol
LogP4.52
Rot. Bonds5

About (E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one

(E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one (PubChem CID 53248578) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is (E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one
PubChem CID53248578
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name(E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C24H24ClN3O2/c1-17(29)2-3-18-4-7-24(30)19(14-18)16-27-10-12-28(13-11-27)23-8-9-26-22-15-20(25)5-6-21(22)23/h2-9,14-15,30H,10-13,16H2,1H3/b3-2+
InChIKeyNIHAUCGYOAKOOV-NSCUHMNNSA-N
XLogP4.52
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one (CID 53248578) is (E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1.
What is the InChIKey of (E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one?
The InChIKey is NIHAUCGYOAKOOV-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-17(29)2-3-18-4-7-24(30)19(14-18)16-27-10-12-28(13-11-27)23-8-9-26-22-15-20(25)5-6-21(22)23/h2-9,14-15,30H,10-13,16H2,1H3/b3-2+.
What are the key properties of (E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one?
(E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one has a molecular weight of 421.93 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one is sourced from PubChem (CID 53248578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).