3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one

C26H21N3O7 — CID 54747515

IUPAC3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)C[C@@H](Nc2cccc([N+](=O)[O-])c2)c2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIInChI=1S/C26H21N3O7/c1-28-20-8-3-2-7-18(20)25(31)24(26(28)32)21(30)13-19(15-9-10-22-23(11-15)36-14-35-22)27-16-5-4-6-17(12-16)29(33)34/h2-12,19,27,31H,13-14H2,1H3/t19-/m1/s1
InChIKeyJRXHFKVJZLJHRD-LJQANCHMSA-N
MW487.47 g/mol
LogP4.31
Rot. Bonds7

About 3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one

3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54747515) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is 3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID54747515
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)C[C@@H](Nc2cccc([N+](=O)[O-])c2)c2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIInChI=1S/C26H21N3O7/c1-28-20-8-3-2-7-18(20)25(31)24(26(28)32)21(30)13-19(15-9-10-22-23(11-15)36-14-35-22)27-16-5-4-6-17(12-16)29(33)34/h2-12,19,27,31H,13-14H2,1H3/t19-/m1/s1
InChIKeyJRXHFKVJZLJHRD-LJQANCHMSA-N
XLogP4.31
TPSA132.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54710538
3-[3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54716445
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-(furan-2-yl)-3-[4-[hydroxy(oxido)amino]anilino]propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 163141526
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one
CID 26314626
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
CID 2466995
(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 2222825
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
4-[[(1S)-1-(furan-2-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
CID 163141527
3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747486
3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747487

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one (CID 54747515) is 3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(C(=O)C[C@@H](Nc2cccc([N+](=O)[O-])c2)c2ccc3c(c2)OCO3)c(O)c2ccccc21.
What is the InChIKey of 3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is JRXHFKVJZLJHRD-LJQANCHMSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-28-20-8-3-2-7-18(20)25(31)24(26(28)32)21(30)13-19(15-9-10-22-23(11-15)36-14-35-22)27-16-5-4-6-17(12-16)29(33)34/h2-12,19,27,31H,13-14H2,1H3/t19-/m1/s1.
What are the key properties of 3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 487.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54747515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).