5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one

C25H30N2O4 — CID 172729096

IUPAC5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one
SMILESCCCCCCCCOc1c(O)c2c(N)cc(C(=O)c3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C25H30N2O4/c1-3-4-5-6-7-11-14-31-24-23(29)21-19(26)15-18(16-20(21)27(2)25(24)30)22(28)17-12-9-8-10-13-17/h8-10,12-13,15-16,29H,3-7,11,14,26H2,1-2H3
InChIKeyHNZNTRUFAFWRNJ-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.80
Rot. Bonds10

About 5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one

5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one (PubChem CID 172729096) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one.

Molecular Properties

Compound Name5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one
PubChem CID172729096
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one
SMILESCCCCCCCCOc1c(O)c2c(N)cc(C(=O)c3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C25H30N2O4/c1-3-4-5-6-7-11-14-31-24-23(29)21-19(26)15-18(16-20(21)27(2)25(24)30)22(28)17-12-9-8-10-13-17/h8-10,12-13,15-16,29H,3-7,11,14,26H2,1-2H3
InChIKeyHNZNTRUFAFWRNJ-UHFFFAOYSA-N
XLogP4.80
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 140979748
5-(dimethylamino)-4-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 140995435
7-(dimethylamino)-4-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 54716435
3-butoxy-4-hydroxy-1-methylquinolin-2-one
CID 140995416
5-amino-3-butoxy-4-hexoxy-1-methylquinolin-2-one
CID 140979750
7-amino-4-hexoxy-3-hydroxy-1-methylquinolin-2-one
CID 15435177
benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate
CID 172794376
4-butoxy-7-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 139717001
N-(1-butyl-4-hexoxy-3-hydroxy-2-oxoquinolin-7-yl)benzamide
CID 23300520
7-amino-4-hexoxy-3-methoxy-1-methylquinolin-2-one
CID 23300684
3-hexoxy-4,7-dihydroxy-1-octylquinolin-2-one
CID 139718563
N-(3-butoxy-4-hydroxy-1-methyl-2-oxoquinolin-7-yl)-3-phenylprop-2-enamide
CID 54728800

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one?
The IUPAC name of 5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one (CID 172729096) is 5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one.
What is the SMILES notation for 5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one?
The canonical SMILES for 5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one is CCCCCCCCOc1c(O)c2c(N)cc(C(=O)c3ccccc3)cc2n(C)c1=O.
What is the InChIKey of 5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one?
The InChIKey is HNZNTRUFAFWRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-3-4-5-6-7-11-14-31-24-23(29)21-19(26)15-18(16-20(21)27(2)25(24)30)22(28)17-12-9-8-10-13-17/h8-10,12-13,15-16,29H,3-7,11,14,26H2,1-2H3.
What are the key properties of 5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one?
5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one has a molecular weight of 422.53 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one is sourced from PubChem (CID 172729096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).