2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one

C21H23N3O2 — CID 4885121

IUPAC2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCN(C)CC/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H23N3O2/c1-23(2)13-12-22-14-19-17-10-6-7-11-18(17)20(25)24(21(19)26)15-16-8-4-3-5-9-16/h3-11,14,26H,12-13,15H2,1-2H3/b22-14+
InChIKeyAMGNTBOQJAZQHO-HYARGMPZSA-N
MW349.43 g/mol
LogP2.74
Rot. Bonds6

About 2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one

2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 4885121) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID4885121
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCN(C)CC/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H23N3O2/c1-23(2)13-12-22-14-19-17-10-6-7-11-18(17)20(25)24(21(19)26)15-16-8-4-3-5-9-16/h3-11,14,26H,12-13,15H2,1-2H3/b22-14+
InChIKeyAMGNTBOQJAZQHO-HYARGMPZSA-N
XLogP2.74
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N,2-dimethylbenzamide
CID 779170
Talastine
CID 65624
(Z)-4-(((3-(diethylamino)propyl)amino)methylene)-2-(m-tolyl)isoquinoline-1,3(2H,4H)-dione
CID 4891463
Agpdtlqauostkb-uhfffaoysa-
CID 361125
N-Benzyl-N-ethyl-2-methylbenzamide
CID 576969
1,4-Bis(2-methylbenzoyl)-1,4-diazepane
CID 897854
2-Methyl-1-oxo-4-o-tolyl-1,2-dihydro-isoquinoline-3-carboxylic acid benzyl-methyl-amide
CID 10453364
3-(aminomethyl)-2-isobutyl-4-phenylisoquinolin-1(2H)-one
CID 22175639
15-[2-(Dimethylamino)ethyl]-14-hydroxy-8-imino-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaen-16-one
CID 135428148
3-[2-(Dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one
CID 135950112
N-[15-[2-(dimethylamino)ethyl]-14-hydroxy-16-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaen-8-ylidene]acetamide
CID 135958384
[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 17249811

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one (CID 4885121) is 2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one is CN(C)CC/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is AMGNTBOQJAZQHO-HYARGMPZSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-23(2)13-12-22-14-19-17-10-6-7-11-18(17)20(25)24(21(19)26)15-16-8-4-3-5-9-16/h3-11,14,26H,12-13,15H2,1-2H3/b22-14+.
What are the key properties of 2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one?
2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 349.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 4885121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).