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

C21H22N4O2 — CID 135939802

IUPAC3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccccc34)cc2)CC1
InChIInChI=1S/C21H22N4O2/c1-24-10-12-25(13-11-24)16-8-6-15(7-9-16)22-14-19-17-4-2-3-5-18(17)20(26)23-21(19)27/h2-9,14H,10-13H2,1H3,(H2,23,26,27)/b22-14+
InChIKeyRGFSNQVMZHAMCR-HYARGMPZSA-N
MW362.43 g/mol
LogP2.74
Rot. Bonds3

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

3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135939802) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135939802
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccccc34)cc2)CC1
InChIInChI=1S/C21H22N4O2/c1-24-10-12-25(13-11-24)16-8-6-15(7-9-16)22-14-19-17-4-2-3-5-18(17)20(26)23-21(19)27/h2-9,14H,10-13H2,1H3,(H2,23,26,27)/b22-14+
InChIKeyRGFSNQVMZHAMCR-HYARGMPZSA-N
XLogP2.74
TPSA71.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
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 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135939802) is 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one is CN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccccc34)cc2)CC1.
What is the InChIKey of 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is RGFSNQVMZHAMCR-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-24-10-12-25(13-11-24)16-8-6-15(7-9-16)22-14-19-17-4-2-3-5-18(17)20(26)23-21(19)27/h2-9,14H,10-13H2,1H3,(H2,23,26,27)/b22-14+.
What are the key properties of 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 362.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135939802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).