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

C22H16IN3O3 — CID 135863112

IUPAC3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(-c3ccncc3)c(O)c2)c2cc(I)ccc12
InChIInChI=1S/C22H16IN3O3/c23-15-2-4-17-18(10-15)19(22(29)26-21(17)28)12-25-11-13-1-3-16(20(27)9-13)14-5-7-24-8-6-14/h1-10,12,27H,11H2,(H2,26,28,29)/b25-12+
InChIKeyGSGZYAYAONDELL-BRJLIKDPSA-N
MW497.29 g/mol
LogP4.22
Rot. Bonds4

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

3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one (PubChem CID 135863112) has the molecular formula C22H16IN3O3 and a molecular weight of 497.29 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
PubChem CID135863112
Molecular FormulaC22H16IN3O3
Molecular Weight497.29 g/mol
Exact Mass497.02
IUPAC Name3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(-c3ccncc3)c(O)c2)c2cc(I)ccc12
InChIInChI=1S/C22H16IN3O3/c23-15-2-4-17-18(10-15)19(22(29)26-21(17)28)12-25-11-13-1-3-16(20(27)9-13)14-5-7-24-8-6-14/h1-10,12,27H,11H2,(H2,26,28,29)/b25-12+
InChIKeyGSGZYAYAONDELL-BRJLIKDPSA-N
XLogP4.22
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.29
LogP ≤ 54.22
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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Related Compounds

1-hydroxy-N-pyridin-3-yl-2-naphthamide
CID 5303059
3-Hydroxy-N-(pyridin-4-yl)naphthalene-2-carboxamide
CID 24684670
3'-hydroxy-N-[4-(3-pyridinyl)butyl][1,1'-biphenyl]-4-carboxamide
CID 14570085
5-Hydroxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-naphthalen-1-one
CID 15072948
N-[(3-hydroxyphenyl)methyl]-4-pyridin-4-ylbenzamide
CID 134475022
4-[(3-Hydroxy-4-pyridin-2-yl-benzylamino)-methylene]-6-iodo-4H-isoquinoline-1,3-dione
CID 135863111
4-[(3-Hydroxy-4-pyridin-3-yl-benzylamino)-methylene]-6-iodo-4H-isoquinoline-1,3-dione
CID 135875619
(2E)-5-hydroxy-2-(pyridin-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 168279809
1-hydroxy-N'-(3-pyridinylmethylene)-2-naphthohydrazide
CID 6875206
3-hydroxy-N'-(3-pyridinylmethylene)-2-naphthohydrazide
CID 6894115
2-Amino-3-(3-hydroxy-2,6-dimethylphenyl)-5-pyridin-4-ylbenzamide
CID 171934730
5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydronaphthalen-1(2H)-one
CID 10400011

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one (CID 135863112) is 3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/Cc2ccc(-c3ccncc3)c(O)c2)c2cc(I)ccc12.
What is the InChIKey of 3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The InChIKey is GSGZYAYAONDELL-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H16IN3O3/c23-15-2-4-17-18(10-15)19(22(29)26-21(17)28)12-25-11-13-1-3-16(20(27)9-13)14-5-7-24-8-6-14/h1-10,12,27H,11H2,(H2,26,28,29)/b25-12+.
What are the key properties of 3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
3-hydroxy-4-[(3-hydroxy-4-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one has a molecular weight of 497.29 g/mol, XLogP of 4.22, 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-pyridin-4-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one is sourced from PubChem (CID 135863112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).