3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one

C23H25IN4O2 — CID 135939836

IUPAC3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESC[C@@H]1CN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(I)cc34)cc2)[C@@H](C)CN1C
InChIInChI=1S/C23H25IN4O2/c1-14-13-28(15(2)12-27(14)3)18-7-5-17(6-8-18)25-11-21-20-10-16(24)4-9-19(20)22(29)26-23(21)30/h4-11,14-15H,12-13H2,1-3H3,(H2,26,29,30)/b25-11+/t14-,15+/m1/s1
InChIKeyASAAFJGCJAJLPE-UZDCQUFSSA-N
MW516.38 g/mol
LogP4.12
Rot. Bonds3

About 3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one

3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135939836) has the molecular formula C23H25IN4O2 and a molecular weight of 516.38 g/mol. Its IUPAC name is 3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135939836
Molecular FormulaC23H25IN4O2
Molecular Weight516.38 g/mol
Exact Mass516.10
IUPAC Name3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESC[C@@H]1CN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(I)cc34)cc2)[C@@H](C)CN1C
InChIInChI=1S/C23H25IN4O2/c1-14-13-28(15(2)12-27(14)3)18-7-5-17(6-8-18)25-11-21-20-10-16(24)4-9-19(20)22(29)26-23(21)30/h4-11,14-15H,12-13H2,1-3H3,(H2,26,29,30)/b25-11+/t14-,15+/m1/s1
InChIKeyASAAFJGCJAJLPE-UZDCQUFSSA-N
XLogP4.12
TPSA71.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135939836) is 3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one is C[C@@H]1CN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(I)cc34)cc2)[C@@H](C)CN1C.
What is the InChIKey of 3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is ASAAFJGCJAJLPE-UZDCQUFSSA-N. The full InChI is InChI=1S/C23H25IN4O2/c1-14-13-28(15(2)12-27(14)3)18-7-5-17(6-8-18)25-11-21-20-10-16(24)4-9-19(20)22(29)26-23(21)30/h4-11,14-15H,12-13H2,1-3H3,(H2,26,29,30)/b25-11+/t14-,15+/m1/s1.
What are the key properties of 3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-6-iodo-4-[[4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 516.38 g/mol, XLogP of 4.12, 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-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135939836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).