4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one

C22H24N4O2 — CID 172720500

IUPAC4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESCC1CN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccccc34)cc2)CC(C)N1
InChIInChI=1S/C22H24N4O2/c1-14-12-26(13-15(2)24-14)17-9-7-16(8-10-17)23-11-20-18-5-3-4-6-19(18)21(27)25-22(20)28/h3-11,14-15,24H,12-13H2,1-2H3,(H2,25,27,28)/b23-11+
InChIKeyMSNHHJQISGNGDI-FOKLQQMPSA-N
MW376.46 g/mol
LogP3.17
Rot. Bonds3

About 4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one

4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 172720500) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID172720500
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESCC1CN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccccc34)cc2)CC(C)N1
InChIInChI=1S/C22H24N4O2/c1-14-12-26(13-15(2)24-14)17-9-7-16(8-10-17)23-11-20-18-5-3-4-6-19(18)21(27)25-22(20)28/h3-11,14-15,24H,12-13H2,1-2H3,(H2,25,27,28)/b23-11+
InChIKeyMSNHHJQISGNGDI-FOKLQQMPSA-N
XLogP3.17
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 172720500) is 4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is CC1CN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccccc34)cc2)CC(C)N1.
What is the InChIKey of 4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is MSNHHJQISGNGDI-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14-12-26(13-15(2)24-14)17-9-7-16(8-10-17)23-11-20-18-5-3-4-6-19(18)21(27)25-22(20)28/h3-11,14-15,24H,12-13H2,1-2H3,(H2,25,27,28)/b23-11+.
What are the key properties of 4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 376.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 172720500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).