2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one

C27H26N2O5 — CID 4890961

IUPAC2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one
SMILESCOc1ccc(CC/N=C/c2c(O)n(-c3cc(OC)ccc3OC)c(=O)c3ccccc23)cc1
InChIInChI=1S/C27H26N2O5/c1-32-19-10-8-18(9-11-19)14-15-28-17-23-21-6-4-5-7-22(21)26(30)29(27(23)31)24-16-20(33-2)12-13-25(24)34-3/h4-13,16-17,31H,14-15H2,1-3H3/b28-17+
InChIKeyMJZYFSRRTZALJV-OGLMXYFKSA-N
MW458.51 g/mol
LogP4.38
Rot. Bonds8

About 2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one

2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one (PubChem CID 4890961) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one
PubChem CID4890961
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one
SMILESCOc1ccc(CC/N=C/c2c(O)n(-c3cc(OC)ccc3OC)c(=O)c3ccccc23)cc1
InChIInChI=1S/C27H26N2O5/c1-32-19-10-8-18(9-11-19)14-15-28-17-23-21-6-4-5-7-22(21)26(30)29(27(23)31)24-16-20(33-2)12-13-25(24)34-3/h4-13,16-17,31H,14-15H2,1-3H3/b28-17+
InChIKeyMJZYFSRRTZALJV-OGLMXYFKSA-N
XLogP4.38
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isoquinolin-1-one
CID 4897674
4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one
CID 3431171
2-(2-chlorophenyl)-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one
CID 4107759
2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4832576
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one
CID 2035561
4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 4547270
3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one
CID 5240880
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one
CID 135885241
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one
CID 1364847
5-chloro-3-[2-(4-methoxyphenyl)ethyliminomethyl]-1H-indol-2-ol
CID 136996187

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one (CID 4890961) is 2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one is COc1ccc(CC/N=C/c2c(O)n(-c3cc(OC)ccc3OC)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one?
The InChIKey is MJZYFSRRTZALJV-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-32-19-10-8-18(9-11-19)14-15-28-17-23-21-6-4-5-7-22(21)26(30)29(27(23)31)24-16-20(33-2)12-13-25(24)34-3/h4-13,16-17,31H,14-15H2,1-3H3/b28-17+.
What are the key properties of 2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one?
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one has a molecular weight of 458.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one is sourced from PubChem (CID 4890961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).