3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one

C18H15IN2O4 — CID 135875604

IUPAC3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
SMILESCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(I)cc23)cc1O
InChIInChI=1S/C18H15IN2O4/c1-25-16-5-2-10(6-15(16)22)8-20-9-14-13-7-11(19)3-4-12(13)17(23)21-18(14)24/h2-7,9,22H,8H2,1H3,(H2,21,23,24)/b20-9+
InChIKeyVUKHUGGTAIUITQ-AWQFTUOYSA-N
MW450.23 g/mol
LogP3.17
Rot. Bonds4

About 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one

3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one (PubChem CID 135875604) has the molecular formula C18H15IN2O4 and a molecular weight of 450.23 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
PubChem CID135875604
Molecular FormulaC18H15IN2O4
Molecular Weight450.23 g/mol
Exact Mass450.01
IUPAC Name3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
SMILESCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(I)cc23)cc1O
InChIInChI=1S/C18H15IN2O4/c1-25-16-5-2-10(6-15(16)22)8-20-9-14-13-7-11(19)3-4-12(13)17(23)21-18(14)24/h2-7,9,22H,8H2,1H3,(H2,21,23,24)/b20-9+
InChIKeyVUKHUGGTAIUITQ-AWQFTUOYSA-N
XLogP3.17
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.23
LogP ≤ 53.17
H-Bond Donors ≤ 53
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-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one (CID 135875604) is 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one is COc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(I)cc23)cc1O.
What is the InChIKey of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The InChIKey is VUKHUGGTAIUITQ-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H15IN2O4/c1-25-16-5-2-10(6-15(16)22)8-20-9-14-13-7-11(19)3-4-12(13)17(23)21-18(14)24/h2-7,9,22H,8H2,1H3,(H2,21,23,24)/b20-9+.
What are the key properties of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one has a molecular weight of 450.23 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one is sourced from PubChem (CID 135875604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).