4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one

C24H23N3O6S — CID 54693990

IUPAC4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one
SMILESCOc1cc([C@@H](CC(=O)c2c(O)c3ccccc3n(C)c2=O)Nc2nccs2)cc(OC)c1O
InChIInChI=1S/C24H23N3O6S/c1-27-16-7-5-4-6-14(16)21(29)20(23(27)31)17(28)12-15(26-24-25-8-9-34-24)13-10-18(32-2)22(30)19(11-13)33-3/h4-11,15,29-30H,12H2,1-3H3,(H,25,26)/t15-/m1/s1
InChIKeyNIWUHWTYRDBLIQ-OAHLLOKOSA-N
MW481.53 g/mol
LogP3.85
Rot. Bonds8

About 4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one

4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one (PubChem CID 54693990) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is 4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one
PubChem CID54693990
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one
SMILESCOc1cc([C@@H](CC(=O)c2c(O)c3ccccc3n(C)c2=O)Nc2nccs2)cc(OC)c1O
InChIInChI=1S/C24H23N3O6S/c1-27-16-7-5-4-6-14(16)21(29)20(23(27)31)17(28)12-15(26-24-25-8-9-34-24)13-10-18(32-2)22(30)19(11-13)33-3/h4-11,15,29-30H,12H2,1-3H3,(H,25,26)/t15-/m1/s1
InChIKeyNIWUHWTYRDBLIQ-OAHLLOKOSA-N
XLogP3.85
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54710538
3-[3-(furan-2-yl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54678179
3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54693977
3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747504
3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747487
3-[3-(furan-2-yl)-3-[4-[hydroxy(oxido)amino]anilino]propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 163141526
3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747486
4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
CID 163141527
4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
CID 163159733
4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one
CID 54697106
3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54693968
3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747515

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one?
The IUPAC name of 4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one (CID 54693990) is 4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one.
What is the SMILES notation for 4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one?
The canonical SMILES for 4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one is COc1cc([C@@H](CC(=O)c2c(O)c3ccccc3n(C)c2=O)Nc2nccs2)cc(OC)c1O.
What is the InChIKey of 4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one?
The InChIKey is NIWUHWTYRDBLIQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-27-16-7-5-4-6-14(16)21(29)20(23(27)31)17(28)12-15(26-24-25-8-9-34-24)13-10-18(32-2)22(30)19(11-13)33-3/h4-11,15,29-30H,12H2,1-3H3,(H,25,26)/t15-/m1/s1.
What are the key properties of 4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one?
4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one has a molecular weight of 481.53 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one is sourced from PubChem (CID 54693990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).