2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide

C27H25N3O4 — CID 137269223

IUPAC2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
SMILESCc1ccc(-n2c(O)c(/C=N\NC(=O)COc3cc(C)cc(C)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H25N3O4/c1-17-8-10-20(11-9-17)30-26(32)23-7-5-4-6-22(23)24(27(30)33)15-28-29-25(31)16-34-21-13-18(2)12-19(3)14-21/h4-15,33H,16H2,1-3H3,(H,29,31)/b28-15-
InChIKeyQHRZHIPZDRUJPQ-MBTHVWNTSA-N
MW455.51 g/mol
LogP4.15
Rot. Bonds6

About 2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide

2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide (PubChem CID 137269223) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
PubChem CID137269223
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
SMILESCc1ccc(-n2c(O)c(/C=N\NC(=O)COc3cc(C)cc(C)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H25N3O4/c1-17-8-10-20(11-9-17)30-26(32)23-7-5-4-6-22(23)24(27(30)33)15-28-29-25(31)16-34-21-13-18(2)12-19(3)14-21/h4-15,33H,16H2,1-3H3,(H,29,31)/b28-15-
InChIKeyQHRZHIPZDRUJPQ-MBTHVWNTSA-N
XLogP4.15
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(3,5-dimethylphenoxy)-N-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 2535688
N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide
CID 135555649
N-[(Z)-(2,6-difluorophenyl)methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
CID 9315633
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
2-phenoxy-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 5331243
2-(1-adamantyl)-N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 135678655
2-(3-methylphenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 968480
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 2542666
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
CID 135466290
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 135643359
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
CID 135643663

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide (CID 137269223) is 2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide is Cc1ccc(-n2c(O)c(/C=N\NC(=O)COc3cc(C)cc(C)c3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
The InChIKey is QHRZHIPZDRUJPQ-MBTHVWNTSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-17-8-10-20(11-9-17)30-26(32)23-7-5-4-6-22(23)24(27(30)33)15-28-29-25(31)16-34-21-13-18(2)12-19(3)14-21/h4-15,33H,16H2,1-3H3,(H,29,31)/b28-15-.
What are the key properties of 2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide has a molecular weight of 455.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-[(Z)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 137269223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).