7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one

C25H34N2O2S — CID 150393533

IUPAC7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
SMILESCCCCCCCCCc1c(OC)ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c12
InChIInChI=1S/C25H34N2O2S/c1-5-6-7-8-9-10-11-12-19-23(29-4)14-13-18-22(28)15-20(26-24(18)19)25-27-21(16-30-25)17(2)3/h13-17H,5-12H2,1-4H3,(H,26,28)
InChIKeyHCFFQGVIUANHEF-UHFFFAOYSA-N
MW426.63 g/mol
LogP7.08
Rot. Bonds11

About 7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one

7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one (PubChem CID 150393533) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one.

Molecular Properties

Compound Name7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
PubChem CID150393533
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
SMILESCCCCCCCCCc1c(OC)ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c12
InChIInChI=1S/C25H34N2O2S/c1-5-6-7-8-9-10-11-12-19-23(29-4)14-13-18-22(28)15-20(26-24(18)19)25-27-21(16-30-25)17(2)3/h13-17H,5-12H2,1-4H3,(H,26,28)
InChIKeyHCFFQGVIUANHEF-UHFFFAOYSA-N
XLogP7.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?
The IUPAC name of 7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one (CID 150393533) is 7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one.
What is the SMILES notation for 7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?
The canonical SMILES for 7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one is CCCCCCCCCc1c(OC)ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c12.
What is the InChIKey of 7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?
The InChIKey is HCFFQGVIUANHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-5-6-7-8-9-10-11-12-19-23(29-4)14-13-18-22(28)15-20(26-24(18)19)25-27-21(16-30-25)17(2)3/h13-17H,5-12H2,1-4H3,(H,26,28).
What are the key properties of 7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?
7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one has a molecular weight of 426.63 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-nonyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one is sourced from PubChem (CID 150393533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).