4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one

C26H33N3O2 — CID 4859324

IUPAC4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one
SMILESCCN(CC)CCC/N=C/c1c(O)n(-c2c(C)cc(C)cc2C)c(=O)c2ccccc12
InChIInChI=1S/C26H33N3O2/c1-6-28(7-2)14-10-13-27-17-23-21-11-8-9-12-22(21)25(30)29(26(23)31)24-19(4)15-18(3)16-20(24)5/h8-9,11-12,15-17,31H,6-7,10,13-14H2,1-5H3/b27-17+
InChIKeyROBAQYWDGGJRRO-WPWMEQJKSA-N
MW419.57 g/mol
LogP4.77
Rot. Bonds8

About 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one

4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one (PubChem CID 4859324) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one
PubChem CID4859324
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one
SMILESCCN(CC)CCC/N=C/c1c(O)n(-c2c(C)cc(C)cc2C)c(=O)c2ccccc12
InChIInChI=1S/C26H33N3O2/c1-6-28(7-2)14-10-13-27-17-23-21-11-8-9-12-22(21)25(30)29(26(23)31)24-19(4)15-18(3)16-20(24)5/h8-9,11-12,15-17,31H,6-7,10,13-14H2,1-5H3/b27-17+
InChIKeyROBAQYWDGGJRRO-WPWMEQJKSA-N
XLogP4.77
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
CID 4898683
5-[3-(diethylamino)propyliminomethyl]-6-hydroxy-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 3547283
5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 3258723
1-(2,6-dichlorophenyl)-3-[2-(diethylamino)ethyliminomethyl]indol-2-ol
CID 3075122
5-[3-(diethylamino)propyliminomethyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 3439445
5-(ethyliminomethyl)-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 2840209
4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135915612
2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one
CID 2030864
2-[(E)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]isoindole-1,3-dione
CID 135676051
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
CID 4897006
3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one
CID 166213815
4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
CID 135652937

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one (CID 4859324) is 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one is CCN(CC)CCC/N=C/c1c(O)n(-c2c(C)cc(C)cc2C)c(=O)c2ccccc12.
What is the InChIKey of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one?
The InChIKey is ROBAQYWDGGJRRO-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-6-28(7-2)14-10-13-27-17-23-21-11-8-9-12-22(21)25(30)29(26(23)31)24-19(4)15-18(3)16-20(24)5/h8-9,11-12,15-17,31H,6-7,10,13-14H2,1-5H3/b27-17+.
What are the key properties of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one?
4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one has a molecular weight of 419.57 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one is sourced from PubChem (CID 4859324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).