2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one

C29H29N3O3 — CID 135600533

IUPAC2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3ccccc3N3CCCCC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H29N3O3/c1-2-35-22-16-14-21(15-17-22)32-28(33)24-11-5-4-10-23(24)25(29(32)34)20-30-26-12-6-7-13-27(26)31-18-8-3-9-19-31/h4-7,10-17,20,34H,2-3,8-9,18-19H2,1H3/b30-20+
InChIKeyVWGFDWZCJNQIBQ-TWKHWXDSSA-N
MW467.57 g/mol
LogP5.84
Rot. Bonds6

About 2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one

2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one (PubChem CID 135600533) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
PubChem CID135600533
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3ccccc3N3CCCCC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H29N3O3/c1-2-35-22-16-14-21(15-17-22)32-28(33)24-11-5-4-10-23(24)25(29(32)34)20-30-26-12-6-7-13-27(26)31-18-8-3-9-19-31/h4-7,10-17,20,34H,2-3,8-9,18-19H2,1H3/b30-20+
InChIKeyVWGFDWZCJNQIBQ-TWKHWXDSSA-N
XLogP5.84
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 2489406
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
2-(4-ethoxyphenyl)-4-[(E)-(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 135854631
2-[(E)-[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
CID 135674658
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
CID 2542666
1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 3555866
2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4139047
ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 3603965
3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
CID 135709408
4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 136772634
ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2390241
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
CID 4897006

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one (CID 135600533) is 2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one is CCOc1ccc(-n2c(O)c(/C=N/c3ccccc3N3CCCCC3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one?
The InChIKey is VWGFDWZCJNQIBQ-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-2-35-22-16-14-21(15-17-22)32-28(33)24-11-5-4-10-23(24)25(29(32)34)20-30-26-12-6-7-13-27(26)31-18-8-3-9-19-31/h4-7,10-17,20,34H,2-3,8-9,18-19H2,1H3/b30-20+.
What are the key properties of 2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one?
2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one has a molecular weight of 467.57 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 135600533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).