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

C21H23N3O — CID 71737385

IUPAC5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12
InChIInChI=1S/C21H23N3O/c1-15-3-2-4-18-19(15)13-20(23-21(18)25)17-7-5-16(6-8-17)14-24-11-9-22-10-12-24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25)
InChIKeyZZCWXOKQTXSKMI-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.91
Rot. Bonds3

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

5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 71737385) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID71737385
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12
InChIInChI=1S/C21H23N3O/c1-15-3-2-4-18-19(15)13-20(23-21(18)25)17-7-5-16(6-8-17)14-24-11-9-22-10-12-24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25)
InChIKeyZZCWXOKQTXSKMI-UHFFFAOYSA-N
XLogP2.91
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
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-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71736279
[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
4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide
CID 122626915
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[(4-methyl-3-phenylphenyl)methyl]piperazine
CID 117420356
N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69232929
1-[(4-methylphenyl)methyl]imidazolidine
CID 118553690
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile
CID 91664328
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one (CID 71737385) is 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12.
What is the InChIKey of 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is ZZCWXOKQTXSKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-3-2-4-18-19(15)13-20(23-21(18)25)17-7-5-16(6-8-17)14-24-11-9-22-10-12-24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25).
What are the key properties of 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one?
5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 333.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 71737385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).