3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one

C18H22N2O6 — CID 54710535

IUPAC3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCC(=CC(=O)c1c(O)c2ccccc2n(C)c1=O)NC(CO)(CO)CO
InChIInChI=1S/C18H22N2O6/c1-11(19-18(8-21,9-22)10-23)7-14(24)15-16(25)12-5-3-4-6-13(12)20(2)17(15)26/h3-7,19,21-23,25H,8-10H2,1-2H3
InChIKeyRMALTFXBVBFTKU-UHFFFAOYSA-N
MW362.38 g/mol
LogP-0.36
Rot. Bonds7

About 3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one

3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54710535) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID54710535
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCC(=CC(=O)c1c(O)c2ccccc2n(C)c1=O)NC(CO)(CO)CO
InChIInChI=1S/C18H22N2O6/c1-11(19-18(8-21,9-22)10-23)7-14(24)15-16(25)12-5-3-4-6-13(12)20(2)17(15)26/h3-7,19,21-23,25H,8-10H2,1-2H3
InChIKeyRMALTFXBVBFTKU-UHFFFAOYSA-N
XLogP-0.36
TPSA132.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one with MolForge

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Related Compounds

4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one
CID 54683787
2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 54704809
2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]anthracene-9,10-dione
CID 54697123
3-acetyl-4-hydroxy-1-methylquinolin-2-one
CID 54697138
2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 54722153
4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54676449
(2S)-2-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]propanoic acid
CID 54681675
N-[2-(ethylamino)ethyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide;hydrochloride
CID 56684063
4-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)-1-methylquinolin-2-one
CID 135419029
4-hydroxy-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylquinolin-2-one
CID 136914834
N-[(4-fluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 54697635
3-ethanehydrazonoyl-4-hydroxy-1-methylquinolin-2-one
CID 135454306

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one (CID 54710535) is 3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one is CC(=CC(=O)c1c(O)c2ccccc2n(C)c1=O)NC(CO)(CO)CO.
What is the InChIKey of 3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is RMALTFXBVBFTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-11(19-18(8-21,9-22)10-23)7-14(24)15-16(25)12-5-3-4-6-13(12)20(2)17(15)26/h3-7,19,21-23,25H,8-10H2,1-2H3.
What are the key properties of 3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one?
3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 362.38 g/mol, XLogP of -0.36, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54710535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).