4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide

C21H21N3O6 — CID 171131422

IUPAC4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1C=NNC(=O)c1c(O)c2ccccc2n(C)c1=O
InChIInChI=1S/C21H21N3O6/c1-24-14-8-6-5-7-13(14)19(25)18(21(24)27)20(26)23-22-11-12-9-16(29-3)17(30-4)10-15(12)28-2/h5-11,25H,1-4H3,(H,23,26)
InChIKeyPRNHBMXJVLZUED-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.03
Rot. Bonds6

About 4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide

4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide (PubChem CID 171131422) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide
PubChem CID171131422
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1C=NNC(=O)c1c(O)c2ccccc2n(C)c1=O
InChIInChI=1S/C21H21N3O6/c1-24-14-8-6-5-7-13(14)19(25)18(21(24)27)20(26)23-22-11-12-9-16(29-3)17(30-4)10-15(12)28-2/h5-11,25H,1-4H3,(H,23,26)
InChIKeyPRNHBMXJVLZUED-UHFFFAOYSA-N
XLogP2.03
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-chlorophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 54677792
4-hydroxy-1-methyl-2-oxo-N-(pyridin-4-ylmethylideneamino)quinoline-3-carboxamide
CID 54694379
4-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-1-propylquinoline-3-carboxamide
CID 136825000
4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54724584
4-hydroxy-1-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54688248
4-hydroxy-1-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54688251
4-phenyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3501852
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 135632207
2-chloro-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6871464
3-hydroxy-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6911462
3-benzyl-4-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 6906870
N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 54732624

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide?
The IUPAC name of 4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide (CID 171131422) is 4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide.
What is the SMILES notation for 4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide?
The canonical SMILES for 4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide is COc1cc(OC)c(OC)cc1C=NNC(=O)c1c(O)c2ccccc2n(C)c1=O.
What is the InChIKey of 4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide?
The InChIKey is PRNHBMXJVLZUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-24-14-8-6-5-7-13(14)19(25)18(21(24)27)20(26)23-22-11-12-9-16(29-3)17(30-4)10-15(12)28-2/h5-11,25H,1-4H3,(H,23,26).
What are the key properties of 4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide?
4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide has a molecular weight of 411.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide is sourced from PubChem (CID 171131422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).