6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one

C26H23N3O3 — CID 108741589

IUPAC6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one
SMILESCc1ccc2occ(/C=C/C(=O)N3CCN(c4ccc5ccccc5n4)CC3)c(=O)c2c1
InChIInChI=1S/C26H23N3O3/c1-18-6-9-23-21(16-18)26(31)20(17-32-23)8-11-25(30)29-14-12-28(13-15-29)24-10-7-19-4-2-3-5-22(19)27-24/h2-11,16-17H,12-15H2,1H3/b11-8+
InChIKeyRJZDSEKQUJEDJY-DHZHZOJOSA-N
MW425.49 g/mol
LogP4.01
Rot. Bonds3

About 6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one

6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one (PubChem CID 108741589) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one.

Molecular Properties

Compound Name6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one
PubChem CID108741589
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one
SMILESCc1ccc2occ(/C=C/C(=O)N3CCN(c4ccc5ccccc5n4)CC3)c(=O)c2c1
InChIInChI=1S/C26H23N3O3/c1-18-6-9-23-21(16-18)26(31)20(17-32-23)8-11-25(30)29-14-12-28(13-15-29)24-10-7-19-4-2-3-5-22(19)27-24/h2-11,16-17H,12-15H2,1H3/b11-8+
InChIKeyRJZDSEKQUJEDJY-DHZHZOJOSA-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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one?
The IUPAC name of 6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one (CID 108741589) is 6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one.
What is the SMILES notation for 6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one?
The canonical SMILES for 6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one is Cc1ccc2occ(/C=C/C(=O)N3CCN(c4ccc5ccccc5n4)CC3)c(=O)c2c1.
What is the InChIKey of 6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one?
The InChIKey is RJZDSEKQUJEDJY-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-18-6-9-23-21(16-18)26(31)20(17-32-23)8-11-25(30)29-14-12-28(13-15-29)24-10-7-19-4-2-3-5-22(19)27-24/h2-11,16-17H,12-15H2,1H3/b11-8+.
What are the key properties of 6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one?
6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-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 6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one is sourced from PubChem (CID 108741589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).