3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one

C18H23NO4 — CID 58019113

IUPAC3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one
SMILESCOc1cc2c(cc1C)c(=O)c(C(C)=O)cn2[C@H](CO)C(C)C
InChIInChI=1S/C18H23NO4/c1-10(2)16(9-20)19-8-14(12(4)21)18(22)13-6-11(3)17(23-5)7-15(13)19/h6-8,10,16,20H,9H2,1-5H3/t16-/m1/s1
InChIKeyVKUQDVUVHVIBGT-MRXNPFEDSA-N
MW317.39 g/mol
LogP2.71
Rot. Bonds5

About 3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one

3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one (PubChem CID 58019113) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one.

Molecular Properties

Compound Name3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one
PubChem CID58019113
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one
SMILESCOc1cc2c(cc1C)c(=O)c(C(C)=O)cn2[C@H](CO)C(C)C
InChIInChI=1S/C18H23NO4/c1-10(2)16(9-20)19-8-14(12(4)21)18(22)13-6-11(3)17(23-5)7-15(13)19/h6-8,10,16,20H,9H2,1-5H3/t16-/m1/s1
InChIKeyVKUQDVUVHVIBGT-MRXNPFEDSA-N
XLogP2.71
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one with MolForge

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Related Compounds

6-[3-carboxy-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinolin-6-yl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69032197
methyl 7-methoxy-6-methyl-1-(3-methyl-1-trimethylsilyloxybutan-2-yl)-4-oxoquinoline-3-carboxylate
CID 123645125
6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66985892
ethyl 1-[(3R)-6-[hydroxy(dimethyl)silyl]-2,6-dimethylheptan-3-yl]-7-methoxy-6-methyl-4-oxoquinoline-3-carboxylate
CID 70667062
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277135
6-[[3-chloro-2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 24872331
6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 72560835
6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 74340279
6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66889470
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-7-(trideuteriomethoxy)quinoline-3-carboxylic acid
CID 25227348
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid
CID 76590381
6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one
CID 143599299

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one?
The IUPAC name of 3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one (CID 58019113) is 3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one.
What is the SMILES notation for 3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one?
The canonical SMILES for 3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one is COc1cc2c(cc1C)c(=O)c(C(C)=O)cn2[C@H](CO)C(C)C.
What is the InChIKey of 3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one?
The InChIKey is VKUQDVUVHVIBGT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23NO4/c1-10(2)16(9-20)19-8-14(12(4)21)18(22)13-6-11(3)17(23-5)7-15(13)19/h6-8,10,16,20H,9H2,1-5H3/t16-/m1/s1.
What are the key properties of 3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one?
3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one has a molecular weight of 317.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-6-methylquinolin-4-one is sourced from PubChem (CID 58019113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).