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

C20H19IN2O4 — CID 135875622

IUPAC3-hydroxy-4-[(3-hydroxy-4-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
SMILESCCCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(I)cc23)cc1O
InChIInChI=1S/C20H19IN2O4/c1-2-7-27-18-6-3-12(8-17(18)24)10-22-11-16-15-9-13(21)4-5-14(15)19(25)23-20(16)26/h3-6,8-9,11,24H,2,7,10H2,1H3,(H2,23,25,26)/b22-11+
InChIKeyYRZXUXSUYHXYHL-SSDVNMTOSA-N
MW478.29 g/mol
LogP3.95
Rot. Bonds6

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

3-hydroxy-4-[(3-hydroxy-4-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one (PubChem CID 135875622) has the molecular formula C20H19IN2O4 and a molecular weight of 478.29 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-hydroxy-4-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-hydroxy-4-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
PubChem CID135875622
Molecular FormulaC20H19IN2O4
Molecular Weight478.29 g/mol
Exact Mass478.04
IUPAC Name3-hydroxy-4-[(3-hydroxy-4-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
SMILESCCCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(I)cc23)cc1O
InChIInChI=1S/C20H19IN2O4/c1-2-7-27-18-6-3-12(8-17(18)24)10-22-11-16-15-9-13(21)4-5-14(15)19(25)23-20(16)26/h3-6,8-9,11,24H,2,7,10H2,1H3,(H2,23,25,26)/b22-11+
InChIKeyYRZXUXSUYHXYHL-SSDVNMTOSA-N
XLogP3.95
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.29
LogP ≤ 53.95
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-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one (CID 135875622) is 3-hydroxy-4-[(3-hydroxy-4-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-hydroxy-4-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-hydroxy-4-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one is CCCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(I)cc23)cc1O.
What is the InChIKey of 3-hydroxy-4-[(3-hydroxy-4-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The InChIKey is YRZXUXSUYHXYHL-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H19IN2O4/c1-2-7-27-18-6-3-12(8-17(18)24)10-22-11-16-15-9-13(21)4-5-14(15)19(25)23-20(16)26/h3-6,8-9,11,24H,2,7,10H2,1H3,(H2,23,25,26)/b22-11+.
What are the key properties of 3-hydroxy-4-[(3-hydroxy-4-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
3-hydroxy-4-[(3-hydroxy-4-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one has a molecular weight of 478.29 g/mol, XLogP of 3.95, 6 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-propoxyphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one is sourced from PubChem (CID 135875622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).