4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid

C26H26N2O6S — CID 123981263

IUPAC4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid
SMILESCOc1ccc(-c2cc(C(C)(C)C)c(OC)c3cc(-c4ccc(S(=O)(=O)O)cc4)cnc23)c(=O)[nH]1
InChIInChI=1S/C26H26N2O6S/c1-26(2,3)21-13-19(18-10-11-22(33-4)28-25(18)29)23-20(24(21)34-5)12-16(14-27-23)15-6-8-17(9-7-15)35(30,31)32/h6-14H,1-5H3,(H,28,29)(H,30,31,32)
InChIKeyQTILKXHOZGXOLI-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.82
Rot. Bonds5

About 4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid

4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid (PubChem CID 123981263) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid
PubChem CID123981263
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid
SMILESCOc1ccc(-c2cc(C(C)(C)C)c(OC)c3cc(-c4ccc(S(=O)(=O)O)cc4)cnc23)c(=O)[nH]1
InChIInChI=1S/C26H26N2O6S/c1-26(2,3)21-13-19(18-10-11-22(33-4)28-25(18)29)23-20(24(21)34-5)12-16(14-27-23)15-6-8-17(9-7-15)35(30,31)32/h6-14H,1-5H3,(H,28,29)(H,30,31,32)
InChIKeyQTILKXHOZGXOLI-UHFFFAOYSA-N
XLogP4.82
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid?
The IUPAC name of 4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid (CID 123981263) is 4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid is COc1ccc(-c2cc(C(C)(C)C)c(OC)c3cc(-c4ccc(S(=O)(=O)O)cc4)cnc23)c(=O)[nH]1.
What is the InChIKey of 4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid?
The InChIKey is QTILKXHOZGXOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-26(2,3)21-13-19(18-10-11-22(33-4)28-25(18)29)23-20(24(21)34-5)12-16(14-27-23)15-6-8-17(9-7-15)35(30,31)32/h6-14H,1-5H3,(H,28,29)(H,30,31,32).
What are the key properties of 4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid?
4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid has a molecular weight of 494.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid is sourced from PubChem (CID 123981263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).