3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one

C26H23N3O3 — CID 108742667

IUPAC3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one
SMILESCc1cc(N2CCN(C(=O)/C=C/c3coc4ccccc4c3=O)CC2)nc2ccccc12
InChIInChI=1S/C26H23N3O3/c1-18-16-24(27-22-8-4-2-6-20(18)22)28-12-14-29(15-13-28)25(30)11-10-19-17-32-23-9-5-3-7-21(23)26(19)31/h2-11,16-17H,12-15H2,1H3/b11-10+
InChIKeyJOVMFTXYHCOKBP-ZHACJKMWSA-N
MW425.49 g/mol
LogP4.01
Rot. Bonds3

About 3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one

3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one (PubChem CID 108742667) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one.

Molecular Properties

Compound Name3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one
PubChem CID108742667
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one
SMILESCc1cc(N2CCN(C(=O)/C=C/c3coc4ccccc4c3=O)CC2)nc2ccccc12
InChIInChI=1S/C26H23N3O3/c1-18-16-24(27-22-8-4-2-6-20(18)22)28-12-14-29(15-13-28)25(30)11-10-19-17-32-23-9-5-3-7-21(23)26(19)31/h2-11,16-17H,12-15H2,1H3/b11-10+
InChIKeyJOVMFTXYHCOKBP-ZHACJKMWSA-N
XLogP4.01
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one
CID 108741589
3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one
CID 108729893
5,7-dimethyl-1'-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739933
3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765024
1-methyl-5-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 29096210
(E)-3-(1-benzofuran-3-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 11586936
(2-fluorophenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765021
4-(4-methylquinolin-2-yl)-N-propan-2-ylpiperazine-1-carboxamide;hydrochloride
CID 45370344
(2-bromophenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765029
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 60526988
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108765060

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one?
The IUPAC name of 3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one (CID 108742667) is 3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one.
What is the SMILES notation for 3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one?
The canonical SMILES for 3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one is Cc1cc(N2CCN(C(=O)/C=C/c3coc4ccccc4c3=O)CC2)nc2ccccc12.
What is the InChIKey of 3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one?
The InChIKey is JOVMFTXYHCOKBP-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-18-16-24(27-22-8-4-2-6-20(18)22)28-12-14-29(15-13-28)25(30)11-10-19-17-32-23-9-5-3-7-21(23)26(19)31/h2-11,16-17H,12-15H2,1H3/b11-10+.
What are the key properties of 3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one?
3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one has a molecular weight of 425.49 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one is sourced from PubChem (CID 108742667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).