2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide

C20H20ClN3O3 — CID 169256336

IUPAC2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)n(O)ccc-2n1
InChIInChI=1S/C20H20ClN3O3/c1-10-7-12(20(2,3)4)13(21)8-11(10)15-9-16(25)17-14(23-15)5-6-24(27)18(17)19(22)26/h5-9,27H,1-4H3,(H2,22,26)
InChIKeyQXOQTGOEEPEMFR-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.61
Rot. Bonds2

About 2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide

2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide (PubChem CID 169256336) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide
PubChem CID169256336
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)n(O)ccc-2n1
InChIInChI=1S/C20H20ClN3O3/c1-10-7-12(20(2,3)4)13(21)8-11(10)15-9-16(25)17-14(23-15)5-6-24(27)18(17)19(22)26/h5-9,27H,1-4H3,(H2,22,26)
InChIKeyQXOQTGOEEPEMFR-UHFFFAOYSA-N
XLogP3.61
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide (CID 169256336) is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide is Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)n(O)ccc-2n1.
What is the InChIKey of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide?
The InChIKey is QXOQTGOEEPEMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-10-7-12(20(2,3)4)13(21)8-11(10)15-9-16(25)17-14(23-15)5-6-24(27)18(17)19(22)26/h5-9,27H,1-4H3,(H2,22,26).
What are the key properties of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide?
2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide has a molecular weight of 385.85 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-6-hydroxy-4-oxo-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 169256336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).