5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one

C21H22N2O2 — CID 71736279

IUPAC5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIInChI=1S/C21H22N2O2/c1-15-3-2-4-18-19(15)13-20(22-21(18)24)17-7-5-16(6-8-17)14-23-9-11-25-12-10-23/h2-8,13H,9-12,14H2,1H3,(H,22,24)
InChIKeyXSLBJAWWMSEALX-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.34
Rot. Bonds3

About 5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one

5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 71736279) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID71736279
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIInChI=1S/C21H22N2O2/c1-15-3-2-4-18-19(15)13-20(22-21(18)24)17-7-5-16(6-8-17)14-23-9-11-25-12-10-23/h2-8,13H,9-12,14H2,1H3,(H,22,24)
InChIKeyXSLBJAWWMSEALX-UHFFFAOYSA-N
XLogP3.34
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71736446
5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71737385
[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid
CID 144805886
formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one
CID 160650838
4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid
CID 141379177
9-methyl-2-(morpholin-4-ylmethyl)-4H-[1,3]thiazolo[5,4-c]isoquinolin-5-one
CID 71287880
N-[(3-chlorophenyl)methyl]-N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 171513327
4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine
CID 44526493
N-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 171513463
6-[4-(morpholin-4-ylmethyl)phenyl]-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 85331374
4-[[4-(4-fluorophenyl)phenyl]methyl]morpholine
CID 11161574
2-methyl-5-(morpholin-4-ylmethyl)benzenesulfonyl chloride
CID 83271462

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one (CID 71736279) is 5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12.
What is the InChIKey of 5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is XSLBJAWWMSEALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15-3-2-4-18-19(15)13-20(22-21(18)24)17-7-5-16(6-8-17)14-23-9-11-25-12-10-23/h2-8,13H,9-12,14H2,1H3,(H,22,24).
What are the key properties of 5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one?
5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 334.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 71736279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).