4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide

C23H21N3O6 — CID 163141527

IUPAC4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
SMILESCn1c(=O)c(C(=O)C[C@H](Nc2ccc([NH+]([O-])O)cc2)c2ccco2)c(O)c2ccccc21
InChIInChI=1S/C23H21N3O6/c1-25-18-6-3-2-5-16(18)22(28)21(23(25)29)19(27)13-17(20-7-4-12-32-20)24-14-8-10-15(11-9-14)26(30)31/h2-12,17,24,26,28,30H,13H2,1H3/t17-/m0/s1
InChIKeyYJUHNCBWGCGMMU-KRWDZBQOSA-N
MW435.44 g/mol
LogP2.67
Rot. Bonds7

About 4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide

4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide (PubChem CID 163141527) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
PubChem CID163141527
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
SMILESCn1c(=O)c(C(=O)C[C@H](Nc2ccc([NH+]([O-])O)cc2)c2ccco2)c(O)c2ccccc21
InChIInChI=1S/C23H21N3O6/c1-25-18-6-3-2-5-16(18)22(28)21(23(25)29)19(27)13-17(20-7-4-12-32-20)24-14-8-10-15(11-9-14)26(30)31/h2-12,17,24,26,28,30H,13H2,1H3/t17-/m0/s1
InChIKeyYJUHNCBWGCGMMU-KRWDZBQOSA-N
XLogP2.67
TPSA132.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(furan-2-yl)-3-[4-[hydroxy(oxido)amino]anilino]propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 163141526
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
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-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54710538
3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747504
3-acetyl-4-hydroxy-1-methylquinolin-2-one
CID 54697138
3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747515
4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one
CID 54693990
4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one
CID 54697106
3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747487
3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54693968

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide (CID 163141527) is 4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide is Cn1c(=O)c(C(=O)C[C@H](Nc2ccc([NH+]([O-])O)cc2)c2ccco2)c(O)c2ccccc21.
What is the InChIKey of 4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide?
The InChIKey is YJUHNCBWGCGMMU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-25-18-6-3-2-5-16(18)22(28)21(23(25)29)19(27)13-17(20-7-4-12-32-20)24-14-8-10-15(11-9-14)26(30)31/h2-12,17,24,26,28,30H,13H2,1H3/t17-/m0/s1.
What are the key properties of 4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide?
4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide has a molecular weight of 435.44 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163141527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).