[methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate

C22H31N3O5 — CID 167096829

IUPAC[methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate
SMILESCOc1cc2c(cc1N)C(C)=CC(C)(C)N2CCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C22H31N3O5/c1-15-14-22(2,3)25(18-13-19(29-5)17(23)12-16(15)18)10-6-9-21(28)30-24(4)20(27)8-7-11-26/h11-14H,6-10,23H2,1-5H3
InChIKeyNCZVCFPZAUWMAR-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.96
Rot. Bonds8

About [methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate

[methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate (PubChem CID 167096829) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate
PubChem CID167096829
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name[methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate
SMILESCOc1cc2c(cc1N)C(C)=CC(C)(C)N2CCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C22H31N3O5/c1-15-14-22(2,3)25(18-13-19(29-5)17(23)12-16(15)18)10-6-9-21(28)30-24(4)20(27)8-7-11-26/h11-14H,6-10,23H2,1-5H3
InChIKeyNCZVCFPZAUWMAR-UHFFFAOYSA-N
XLogP2.96
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate (CID 167096829) is [methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate is COc1cc2c(cc1N)C(C)=CC(C)(C)N2CCCC(=O)ON(C)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate?
The InChIKey is NCZVCFPZAUWMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-15-14-22(2,3)25(18-13-19(29-5)17(23)12-16(15)18)10-6-9-21(28)30-24(4)20(27)8-7-11-26/h11-14H,6-10,23H2,1-5H3.
What are the key properties of [methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate?
[methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate has a molecular weight of 417.51 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate is sourced from PubChem (CID 167096829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).