4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one

C20H23N3O2 — CID 142950367

IUPAC4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
SMILESCCN(C)CCc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1N
InChIInChI=1S/C20H23N3O2/c1-3-23(2)10-9-13-7-8-14(11-17(13)21)16-12-22-20(25)15-5-4-6-18(24)19(15)16/h4-8,11-12,24H,3,9-10,21H2,1-2H3,(H,22,25)
InChIKeyUHIYXQPZZIXDII-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.98
Rot. Bonds5

About 4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one

4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one (PubChem CID 142950367) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
PubChem CID142950367
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
SMILESCCN(C)CCc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1N
InChIInChI=1S/C20H23N3O2/c1-3-23(2)10-9-13-7-8-14(11-17(13)21)16-12-22-20(25)15-5-4-6-18(24)19(15)16/h4-8,11-12,24H,3,9-10,21H2,1-2H3,(H,22,25)
InChIKeyUHIYXQPZZIXDII-UHFFFAOYSA-N
XLogP2.98
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one (CID 142950367) is 4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one is CCN(C)CCc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1N.
What is the InChIKey of 4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
The InChIKey is UHIYXQPZZIXDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-3-23(2)10-9-13-7-8-14(11-17(13)21)16-12-22-20(25)15-5-4-6-18(24)19(15)16/h4-8,11-12,24H,3,9-10,21H2,1-2H3,(H,22,25).
What are the key properties of 4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one has a molecular weight of 337.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 142950367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).