methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate

C17H21NO5 — CID 15547

IUPACmethyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(OC(C)C)c(OC(C)C)cc2c1=O
InChIInChI=1S/C17H21NO5/c1-9(2)22-14-6-11-13(7-15(14)23-10(3)4)18-8-12(16(11)19)17(20)21-5/h6-10H,1-5H3,(H,18,19)
InChIKeyVSIUFPQOEIKNCY-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.89
Rot. Bonds5

About methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate

methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate (PubChem CID 15547) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate
PubChem CID15547
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(OC(C)C)c(OC(C)C)cc2c1=O
InChIInChI=1S/C17H21NO5/c1-9(2)22-14-6-11-13(7-15(14)23-10(3)4)18-8-12(16(11)19)17(20)21-5/h6-10H,1-5H3,(H,18,19)
InChIKeyVSIUFPQOEIKNCY-UHFFFAOYSA-N
XLogP2.89
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate (CID 15547) is methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(OC(C)C)c(OC(C)C)cc2c1=O.
What is the InChIKey of methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate?
The InChIKey is VSIUFPQOEIKNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-9(2)22-14-6-11-13(7-15(14)23-10(3)4)18-8-12(16(11)19)17(20)21-5/h6-10H,1-5H3,(H,18,19).
What are the key properties of methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate?
methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 15547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).