3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C21H21IN4O2 — CID 135939811

IUPAC3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(I)cc34)cc2)CC1
InChIInChI=1S/C21H21IN4O2/c1-25-8-10-26(11-9-25)16-5-3-15(4-6-16)23-13-19-18-12-14(22)2-7-17(18)20(27)24-21(19)28/h2-7,12-13H,8-11H2,1H3,(H2,24,27,28)/b23-13+
InChIKeyXLSNWLVDMHNEPV-YDZHTSKRSA-N
MW488.33 g/mol
LogP3.34
Rot. Bonds3

About 3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one

3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135939811) has the molecular formula C21H21IN4O2 and a molecular weight of 488.33 g/mol. Its IUPAC name is 3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135939811
Molecular FormulaC21H21IN4O2
Molecular Weight488.33 g/mol
Exact Mass488.07
IUPAC Name3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(I)cc34)cc2)CC1
InChIInChI=1S/C21H21IN4O2/c1-25-8-10-26(11-9-25)16-5-3-15(4-6-16)23-13-19-18-12-14(22)2-7-17(18)20(27)24-21(19)28/h2-7,12-13H,8-11H2,1H3,(H2,24,27,28)/b23-13+
InChIKeyXLSNWLVDMHNEPV-YDZHTSKRSA-N
XLogP3.34
TPSA71.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 53.34
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135939811) is 3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one is CN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(I)cc34)cc2)CC1.
What is the InChIKey of 3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is XLSNWLVDMHNEPV-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21IN4O2/c1-25-8-10-26(11-9-25)16-5-3-15(4-6-16)23-13-19-18-12-14(22)2-7-17(18)20(27)24-21(19)28/h2-7,12-13H,8-11H2,1H3,(H2,24,27,28)/b23-13+.
What are the key properties of 3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 488.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-iodo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135939811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).