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

C22H16IN3O3 — CID 135875619

IUPAC3-hydroxy-4-[(3-hydroxy-4-pyridin-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(-c3cccnc3)c(O)c2)c2cc(I)ccc12
InChIInChI=1S/C22H16IN3O3/c23-15-4-6-17-18(9-15)19(22(29)26-21(17)28)12-25-10-13-3-5-16(20(27)8-13)14-2-1-7-24-11-14/h1-9,11-12,27H,10H2,(H2,26,28,29)/b25-12+
InChIKeyKRPKKDOBBAEXNM-BRJLIKDPSA-N
MW497.29 g/mol
LogP4.22
Rot. Bonds4

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

3-hydroxy-4-[(3-hydroxy-4-pyridin-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one (PubChem CID 135875619) 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-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-hydroxy-4-pyridin-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
PubChem CID135875619
Molecular FormulaC22H16IN3O3
Molecular Weight497.29 g/mol
Exact Mass497.02
IUPAC Name3-hydroxy-4-[(3-hydroxy-4-pyridin-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(-c3cccnc3)c(O)c2)c2cc(I)ccc12
InChIInChI=1S/C22H16IN3O3/c23-15-4-6-17-18(9-15)19(22(29)26-21(17)28)12-25-10-13-3-5-16(20(27)8-13)14-2-1-7-24-11-14/h1-9,11-12,27H,10H2,(H2,26,28,29)/b25-12+
InChIKeyKRPKKDOBBAEXNM-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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-pyridin-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-pyridin-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one (CID 135875619) is 3-hydroxy-4-[(3-hydroxy-4-pyridin-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-hydroxy-4-pyridin-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-hydroxy-4-pyridin-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/Cc2ccc(-c3cccnc3)c(O)c2)c2cc(I)ccc12.
What is the InChIKey of 3-hydroxy-4-[(3-hydroxy-4-pyridin-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The InChIKey is KRPKKDOBBAEXNM-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H16IN3O3/c23-15-4-6-17-18(9-15)19(22(29)26-21(17)28)12-25-10-13-3-5-16(20(27)8-13)14-2-1-7-24-11-14/h1-9,11-12,27H,10H2,(H2,26,28,29)/b25-12+.
What are the key properties of 3-hydroxy-4-[(3-hydroxy-4-pyridin-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
3-hydroxy-4-[(3-hydroxy-4-pyridin-3-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-3-ylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one is sourced from PubChem (CID 135875619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).