4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine

C57H74N8O12 — CID 157442982

IUPAC4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine
SMILESC.C.C.C.CCCOc1ccc2nccc(N)c2c1.CCOc1ccc2ncc(C(=O)O)c(N)c2c1.COc1cccc2nc(C)cc(N)c12.Cc1cc(N)c2c(OCC(C)(C)C)cccc2n1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C15H20N2O.C12H12N2O3.C12H14N2O.C11H12N2O.3CO2.4CH4/c1-10-8-11(16)14-12(17-10)6-5-7-13(14)18-9-15(2,3)4;1-2-17-7-3-4-10-8(5-7)11(13)9(6-14-10)12(15)16;1-2-7-15-9-3-4-12-10(8-9)11(13)5-6-14-12;1-7-6-8(12)11-9(13-7)4-3-5-10(11)14-2;3*2-1-3;;;;/h5-8H,9H2,1-4H3,(H2,16,17);3-6H,2H2,1H3,(H2,13,14)(H,15,16);3-6,8H,2,7H2,1H3,(H2,13,14);3-6H,1-2H3,(H2,12,13);;;;4*1H4
InChIKeyBRWSCVQFJYWNCM-UHFFFAOYSA-N
MW1063.26 g/mol
LogP11.00
Rot. Bonds9

About 4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine

4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine (PubChem CID 157442982) has the molecular formula C57H74N8O12 and a molecular weight of 1063.26 g/mol. Its IUPAC name is 4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine.

Molecular Properties

Compound Name4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine
PubChem CID157442982
Molecular FormulaC57H74N8O12
Molecular Weight1063.26 g/mol
Exact Mass1062.54
IUPAC Name4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine
SMILESC.C.C.C.CCCOc1ccc2nccc(N)c2c1.CCOc1ccc2ncc(C(=O)O)c(N)c2c1.COc1cccc2nc(C)cc(N)c12.Cc1cc(N)c2c(OCC(C)(C)C)cccc2n1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C15H20N2O.C12H12N2O3.C12H14N2O.C11H12N2O.3CO2.4CH4/c1-10-8-11(16)14-12(17-10)6-5-7-13(14)18-9-15(2,3)4;1-2-17-7-3-4-10-8(5-7)11(13)9(6-14-10)12(15)16;1-2-7-15-9-3-4-12-10(8-9)11(13)5-6-14-12;1-7-6-8(12)11-9(13-7)4-3-5-10(11)14-2;3*2-1-3;;;;/h5-8H,9H2,1-4H3,(H2,16,17);3-6H,2H2,1H3,(H2,13,14)(H,15,16);3-6,8H,2,7H2,1H3,(H2,13,14);3-6H,1-2H3,(H2,12,13);;;;4*1H4
InChIKeyBRWSCVQFJYWNCM-UHFFFAOYSA-N
XLogP11.00
TPSA332.28 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.26
LogP ≤ 511.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine?
The IUPAC name of 4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine (CID 157442982) is 4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine.
What is the SMILES notation for 4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine?
The canonical SMILES for 4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine is C.C.C.C.CCCOc1ccc2nccc(N)c2c1.CCOc1ccc2ncc(C(=O)O)c(N)c2c1.COc1cccc2nc(C)cc(N)c12.Cc1cc(N)c2c(OCC(C)(C)C)cccc2n1.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine?
The InChIKey is BRWSCVQFJYWNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C12H12N2O3.C12H14N2O.C11H12N2O.3CO2.4CH4/c1-10-8-11(16)14-12(17-10)6-5-7-13(14)18-9-15(2,3)4;1-2-17-7-3-4-10-8(5-7)11(13)9(6-14-10)12(15)16;1-2-7-15-9-3-4-12-10(8-9)11(13)5-6-14-12;1-7-6-8(12)11-9(13-7)4-3-5-10(11)14-2;3*2-1-3;;;;/h5-8H,9H2,1-4H3,(H2,16,17);3-6H,2H2,1H3,(H2,13,14)(H,15,16);3-6,8H,2,7H2,1H3,(H2,13,14);3-6H,1-2H3,(H2,12,13);;;;4*1H4.
What are the key properties of 4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine?
4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine has a molecular weight of 1063.26 g/mol, XLogP of 11.00, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine is sourced from PubChem (CID 157442982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).