7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one

C21H23N3O2 — CID 90798473

IUPAC7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCc1ccc2c(c1)CNC(=O)C2/C=N/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H23N3O2/c1-15-2-7-19-16(12-15)13-23-21(25)20(19)14-22-17-3-5-18(6-4-17)24-8-10-26-11-9-24/h2-7,12,14,20H,8-11,13H2,1H3,(H,23,25)/b22-14+
InChIKeyIOONEKVMGTWNQI-HYARGMPZSA-N
MW349.43 g/mol
LogP2.95
Rot. Bonds3

About 7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one

7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 90798473) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID90798473
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCc1ccc2c(c1)CNC(=O)C2/C=N/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H23N3O2/c1-15-2-7-19-16(12-15)13-23-21(25)20(19)14-22-17-3-5-18(6-4-17)24-8-10-26-11-9-24/h2-7,12,14,20H,8-11,13H2,1H3,(H,23,25)/b22-14+
InChIKeyIOONEKVMGTWNQI-HYARGMPZSA-N
XLogP2.95
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one (CID 90798473) is 7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one is Cc1ccc2c(c1)CNC(=O)C2/C=N/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is IOONEKVMGTWNQI-HYARGMPZSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-2-7-19-16(12-15)13-23-21(25)20(19)14-22-17-3-5-18(6-4-17)24-8-10-26-11-9-24/h2-7,12,14,20H,8-11,13H2,1H3,(H,23,25)/b22-14+.
What are the key properties of 7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 349.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 90798473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).