4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid

C17H25NO6S — CID 58049194

IUPAC4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid
SMILESCOc1ccc2c(c1)N(CCCC(=O)O)C(C)(C)CC2CS(=O)(=O)O
InChIInChI=1S/C17H25NO6S/c1-17(2)10-12(11-25(21,22)23)14-7-6-13(24-3)9-15(14)18(17)8-4-5-16(19)20/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,19,20)(H,21,22,23)
InChIKeyRGBPXMYIIFZOON-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.52
Rot. Bonds7

About 4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid

4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid (PubChem CID 58049194) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid
PubChem CID58049194
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Name4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid
SMILESCOc1ccc2c(c1)N(CCCC(=O)O)C(C)(C)CC2CS(=O)(=O)O
InChIInChI=1S/C17H25NO6S/c1-17(2)10-12(11-25(21,22)23)14-7-6-13(24-3)9-15(14)18(17)8-4-5-16(19)20/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,19,20)(H,21,22,23)
InChIKeyRGBPXMYIIFZOON-UHFFFAOYSA-N
XLogP2.52
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid?
The IUPAC name of 4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid (CID 58049194) is 4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid.
What is the SMILES notation for 4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid?
The canonical SMILES for 4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid is COc1ccc2c(c1)N(CCCC(=O)O)C(C)(C)CC2CS(=O)(=O)O.
What is the InChIKey of 4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid?
The InChIKey is RGBPXMYIIFZOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-17(2)10-12(11-25(21,22)23)14-7-6-13(24-3)9-15(14)18(17)8-4-5-16(19)20/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,19,20)(H,21,22,23).
What are the key properties of 4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid?
4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid has a molecular weight of 371.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid is sourced from PubChem (CID 58049194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).