3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C21H21N3O3 — CID 135939804

IUPAC3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCOCC3)cc2)c2ccccc12
InChIInChI=1S/C21H21N3O3/c25-20-18-4-2-1-3-17(18)19(21(26)23-20)13-22-16-7-5-15(6-8-16)14-24-9-11-27-12-10-24/h1-8,13H,9-12,14H2,(H2,23,25,26)/b22-13+
InChIKeyFSACDFYOLXPJSX-LPYMAVHISA-N
MW363.42 g/mol
LogP2.82
Rot. Bonds4

About 3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135939804) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135939804
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCOCC3)cc2)c2ccccc12
InChIInChI=1S/C21H21N3O3/c25-20-18-4-2-1-3-17(18)19(21(26)23-20)13-22-16-7-5-15(6-8-16)14-24-9-11-27-12-10-24/h1-8,13H,9-12,14H2,(H2,23,25,26)/b22-13+
InChIKeyFSACDFYOLXPJSX-LPYMAVHISA-N
XLogP2.82
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135939804) is 3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccc(CN3CCOCC3)cc2)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is FSACDFYOLXPJSX-LPYMAVHISA-N. The full InChI is InChI=1S/C21H21N3O3/c25-20-18-4-2-1-3-17(18)19(21(26)23-20)13-22-16-7-5-15(6-8-16)14-24-9-11-27-12-10-24/h1-8,13H,9-12,14H2,(H2,23,25,26)/b22-13+.
What are the key properties of 3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 363.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135939804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).