4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide

C26H23N3O7 — CID 163159733

IUPAC4-[[(1R)-1-(1,3-benzodioxol-5-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)c2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIInChI=1S/C26H23N3O7/c1-28-20-5-3-2-4-18(20)25(31)24(26(28)32)21(30)13-19(15-6-11-22-23(12-15)36-14-35-22)27-16-7-9-17(10-8-16)29(33)34/h2-12,19,27,29,31,33H,13-14H2,1H3/t19-/m1/s1
InChIKeyINZHUKUOBAHAOY-LJQANCHMSA-N
MW489.48 g/mol
LogP2.80
Rot. Bonds7

About 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide

4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide (PubChem CID 163159733) has the molecular formula C26H23N3O7 and a molecular weight of 489.48 g/mol. Its IUPAC name is 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
PubChem CID163159733
Molecular FormulaC26H23N3O7
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Name4-[[(1R)-1-(1,3-benzodioxol-5-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)c2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIInChI=1S/C26H23N3O7/c1-28-20-5-3-2-4-18(20)25(31)24(26(28)32)21(30)13-19(15-6-11-22-23(12-15)36-14-35-22)27-16-7-9-17(10-8-16)29(33)34/h2-12,19,27,29,31,33H,13-14H2,1H3/t19-/m1/s1
InChIKeyINZHUKUOBAHAOY-LJQANCHMSA-N
XLogP2.80
TPSA137.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747515
4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
CID 163141527
3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54740664
3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54716445
3-[3-(furan-2-yl)-3-[4-[hydroxy(oxido)amino]anilino]propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 163141526
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
4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one
CID 54693990
3-[(3S)-3-amino-3-(4-chlorophenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747502
3-[3-(furan-2-yl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54678179

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide?
The IUPAC name of 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) is 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[(1R)-1-(1,3-benzodioxol-5-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)c2ccc3c(c2)OCO3)c(O)c2ccccc21.
What is the InChIKey of 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide?
The InChIKey is INZHUKUOBAHAOY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23N3O7/c1-28-20-5-3-2-4-18(20)25(31)24(26(28)32)21(30)13-19(15-6-11-22-23(12-15)36-14-35-22)27-16-7-9-17(10-8-16)29(33)34/h2-12,19,27,29,31,33H,13-14H2,1H3/t19-/m1/s1.
What are the key properties of 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide?
4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide has a molecular weight of 489.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163159733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).