4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one

C20H21N3O2 — CID 135882460

IUPAC4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESCN(C)Cc1cccc(C/N=C/c2c(O)[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C20H21N3O2/c1-23(2)13-15-7-5-6-14(10-15)11-21-12-18-16-8-3-4-9-17(16)19(24)22-20(18)25/h3-10,12H,11,13H2,1-2H3,(H2,22,24,25)/b21-12+
InChIKeyOBQHARHGICHKMG-CIAFOILYSA-N
MW335.41 g/mol
LogP2.91
Rot. Bonds5

About 4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one

4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135882460) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135882460
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESCN(C)Cc1cccc(C/N=C/c2c(O)[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C20H21N3O2/c1-23(2)13-15-7-5-6-14(10-15)11-21-12-18-16-8-3-4-9-17(16)19(24)22-20(18)25/h3-10,12H,11,13H2,1-2H3,(H2,22,24,25)/b21-12+
InChIKeyOBQHARHGICHKMG-CIAFOILYSA-N
XLogP2.91
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 135882460) is 4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one is CN(C)Cc1cccc(C/N=C/c2c(O)[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is OBQHARHGICHKMG-CIAFOILYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-23(2)13-15-7-5-6-14(10-15)11-21-12-18-16-8-3-4-9-17(16)19(24)22-20(18)25/h3-10,12H,11,13H2,1-2H3,(H2,22,24,25)/b21-12+.
What are the key properties of 4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 335.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(dimethylamino)methyl]phenyl]methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135882460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).