8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid

C22H21BrN2O4 — CID 141445770

IUPAC8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid
SMILESO=C(O)c1nc(Br)c2c(cc(-c3ccccc3)c(=O)n2CC2CCCCC2)c1O
InChIInChI=1S/C22H21BrN2O4/c23-20-18-16(19(26)17(24-20)22(28)29)11-15(14-9-5-2-6-10-14)21(27)25(18)12-13-7-3-1-4-8-13/h2,5-6,9-11,13,26H,1,3-4,7-8,12H2,(H,28,29)
InChIKeyMHBJDBKOQKABFF-UHFFFAOYSA-N
MW457.32 g/mol
LogP4.81
Rot. Bonds4

About 8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid

8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid (PubChem CID 141445770) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is 8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid.

Molecular Properties

Compound Name8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid
PubChem CID141445770
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Name8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid
SMILESO=C(O)c1nc(Br)c2c(cc(-c3ccccc3)c(=O)n2CC2CCCCC2)c1O
InChIInChI=1S/C22H21BrN2O4/c23-20-18-16(19(26)17(24-20)22(28)29)11-15(14-9-5-2-6-10-14)21(27)25(18)12-13-7-3-1-4-8-13/h2,5-6,9-11,13,26H,1,3-4,7-8,12H2,(H,28,29)
InChIKeyMHBJDBKOQKABFF-UHFFFAOYSA-N
XLogP4.81
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridin-2-yl-1,7-naphthyridine-6-carboxylic acid
CID 141445763
3-(cyclopentylmethyl)-4-oxophthalazine-1-carboxylic acid
CID 61342452
5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid
CID 166419694
1-benzyl-N-cyclopropyl-5-hydroxy-2-oxo-3-phenyl-8-pyridin-3-yl-1,7-naphthyridine-6-carboxamide;carbonic acid
CID 122512383
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one
CID 2865024
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853
4-bromo-2-cyclopentyl-6-phenylphenol
CID 157022496
3-[1-(cyclopentylmethyl)indol-2-yl]butanoic acid
CID 117119019
1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxylic acid
CID 68967350
1-(cyclopentylmethyl)-6-hydroxy-5-phenylpyrimidine-2,4-dione
CID 115946756
3-(3-chlorophenyl)-1-(cyclohexylmethyl)-5,6,7,8-tetrahydroquinolin-2-one
CID 24989081
2-[1-(cyclobutylmethyl)indol-2-yl]propanoic acid
CID 115107128

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid?
The IUPAC name of 8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid (CID 141445770) is 8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid.
What is the SMILES notation for 8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid?
The canonical SMILES for 8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid is O=C(O)c1nc(Br)c2c(cc(-c3ccccc3)c(=O)n2CC2CCCCC2)c1O.
What is the InChIKey of 8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid?
The InChIKey is MHBJDBKOQKABFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c23-20-18-16(19(26)17(24-20)22(28)29)11-15(14-9-5-2-6-10-14)21(27)25(18)12-13-7-3-1-4-8-13/h2,5-6,9-11,13,26H,1,3-4,7-8,12H2,(H,28,29).
What are the key properties of 8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid?
8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid has a molecular weight of 457.32 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid is sourced from PubChem (CID 141445770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).