1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one

C23H24N2O3 — CID 10384904

IUPAC1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c([C@@H]3O[C@H]3CO)cccc2c1Nc1ccccc1C
InChIInChI=1S/C23H24N2O3/c1-3-7-19(27)17-12-24-21-15(9-6-10-16(21)23-20(13-26)28-23)22(17)25-18-11-5-4-8-14(18)2/h4-6,8-12,20,23,26H,3,7,13H2,1-2H3,(H,24,25)/t20-,23-/m0/s1
InChIKeyDSLHFPXAQOAEMY-REWPJTCUSA-N
MW376.46 g/mol
LogP4.70
Rot. Bonds7

About 1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one

1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 10384904) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID10384904
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c([C@@H]3O[C@H]3CO)cccc2c1Nc1ccccc1C
InChIInChI=1S/C23H24N2O3/c1-3-7-19(27)17-12-24-21-15(9-6-10-16(21)23-20(13-26)28-23)22(17)25-18-11-5-4-8-14(18)2/h4-6,8-12,20,23,26H,3,7,13H2,1-2H3,(H,24,25)/t20-,23-/m0/s1
InChIKeyDSLHFPXAQOAEMY-REWPJTCUSA-N
XLogP4.70
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one with MolForge

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Related Compounds

1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10090049
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
CID 154825435
1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one
CID 10449501
1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
CID 67785783
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610
1-[8-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10342937
1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride
CID 21274554
1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10473964
1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one
CID 54548203

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one (CID 10384904) is 1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c([C@@H]3O[C@H]3CO)cccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is DSLHFPXAQOAEMY-REWPJTCUSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-7-19(27)17-12-24-21-15(9-6-10-16(21)23-20(13-26)28-23)22(17)25-18-11-5-4-8-14(18)2/h4-6,8-12,20,23,26H,3,7,13H2,1-2H3,(H,24,25)/t20-,23-/m0/s1.
What are the key properties of 1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 376.46 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10384904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).