3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one

C16H23NO2 — CID 82522270

IUPAC3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(=O)c1cc2c(n(CCC(C)C)c1=O)CCCC2
InChIInChI=1S/C16H23NO2/c1-11(2)8-9-17-15-7-5-4-6-13(15)10-14(12(3)18)16(17)19/h10-11H,4-9H2,1-3H3
InChIKeyBOKAVRNPZOUOOG-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.98
Rot. Bonds4

About 3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one

3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 82522270) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID82522270
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(=O)c1cc2c(n(CCC(C)C)c1=O)CCCC2
InChIInChI=1S/C16H23NO2/c1-11(2)8-9-17-15-7-5-4-6-13(15)10-14(12(3)18)16(17)19/h10-11H,4-9H2,1-3H3
InChIKeyBOKAVRNPZOUOOG-UHFFFAOYSA-N
XLogP2.98
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522519
[2-[[1-(3-methylbutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]phenyl] acetate
CID 67519748
3-(ethylaminomethyl)-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522286
3-acetyl-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82522716
(2S)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 69475515
1-butyl-N-(2-cyclohexyl-2-hydroxyethyl)-N-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587743
3-(piperazine-1-carbonyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522532
2-oxo-1-pentyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 82522939
methyl (2R)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 69474412
methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 67520066
2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid
CID 59718894
3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid
CID 69493567

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one (CID 82522270) is 3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one is CC(=O)c1cc2c(n(CCC(C)C)c1=O)CCCC2.
What is the InChIKey of 3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is BOKAVRNPZOUOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(2)8-9-17-15-7-5-4-6-13(15)10-14(12(3)18)16(17)19/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one?
3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 261.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 82522270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).