3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid

C49H67N3O8 — CID 161100741

IUPAC3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
SMILESCC.CC.CC.CC.CCc1ccc2[nH]cc(C(C)=O)c(=O)c2c1.CCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CO.CCc1ccc2c(c1)c(=O)c(C(C)=O)cn2CC
InChIInChI=1S/C15H17NO2.C13H13NO4.C13H13NO2.4C2H6/c1-4-11-6-7-14-12(8-11)15(18)13(10(3)17)9-16(14)5-2;1-2-8-3-4-11-9(5-8)12(16)10(13(17)18)6-14(11)7-15;1-3-9-4-5-12-10(6-9)13(16)11(7-14-12)8(2)15;4*1-2/h6-9H,4-5H2,1-3H3;3-6,15H,2,7H2,1H3,(H,17,18);4-7H,3H2,1-2H3,(H,14,16);4*1-2H3
InChIKeyUIJSHIIUBPYJRQ-UHFFFAOYSA-N
MW826.09 g/mol
LogP10.40
Rot. Bonds8

About 3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid

3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 161100741) has the molecular formula C49H67N3O8 and a molecular weight of 826.09 g/mol. Its IUPAC name is 3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID161100741
Molecular FormulaC49H67N3O8
Molecular Weight826.09 g/mol
Exact Mass825.49
IUPAC Name3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
SMILESCC.CC.CC.CC.CCc1ccc2[nH]cc(C(C)=O)c(=O)c2c1.CCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CO.CCc1ccc2c(c1)c(=O)c(C(C)=O)cn2CC
InChIInChI=1S/C15H17NO2.C13H13NO4.C13H13NO2.4C2H6/c1-4-11-6-7-14-12(8-11)15(18)13(10(3)17)9-16(14)5-2;1-2-8-3-4-11-9(5-8)12(16)10(13(17)18)6-14(11)7-15;1-3-9-4-5-12-10(6-9)13(16)11(7-14-12)8(2)15;4*1-2/h6-9H,4-5H2,1-3H3;3-6,15H,2,7H2,1H3,(H,17,18);4-7H,3H2,1-2H3,(H,14,16);4*1-2H3
InChIKeyUIJSHIIUBPYJRQ-UHFFFAOYSA-N
XLogP10.40
TPSA168.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.09
LogP ≤ 510.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid (CID 161100741) is 3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid is CC.CC.CC.CC.CCc1ccc2[nH]cc(C(C)=O)c(=O)c2c1.CCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CO.CCc1ccc2c(c1)c(=O)c(C(C)=O)cn2CC.
What is the InChIKey of 3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is UIJSHIIUBPYJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2.C13H13NO4.C13H13NO2.4C2H6/c1-4-11-6-7-14-12(8-11)15(18)13(10(3)17)9-16(14)5-2;1-2-8-3-4-11-9(5-8)12(16)10(13(17)18)6-14(11)7-15;1-3-9-4-5-12-10(6-9)13(16)11(7-14-12)8(2)15;4*1-2/h6-9H,4-5H2,1-3H3;3-6,15H,2,7H2,1H3,(H,17,18);4-7H,3H2,1-2H3,(H,14,16);4*1-2H3.
What are the key properties of 3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid?
3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 826.09 g/mol, XLogP of 10.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,6-diethylquinolin-4-one;3-acetyl-6-ethyl-1H-quinolin-4-one;ethane;6-ethyl-1-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 161100741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).