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

C22H16IN3O3 — CID 135875624

IUPAC3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccn(-c3ccccc3)c(=O)c2)c2cc(I)ccc12
InChIInChI=1S/C22H16IN3O3/c23-15-6-7-17-18(11-15)19(22(29)25-21(17)28)13-24-12-14-8-9-26(20(27)10-14)16-4-2-1-3-5-16/h1-11,13H,12H2,(H2,25,28,29)/b24-13+
InChIKeyRUDUPLMEWHJYEC-ZMOGYAJESA-N
MW497.29 g/mol
LogP3.61
Rot. Bonds4

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

3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875624) has the molecular formula C22H16IN3O3 and a molecular weight of 497.29 g/mol. Its IUPAC name is 3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one
PubChem CID135875624
Molecular FormulaC22H16IN3O3
Molecular Weight497.29 g/mol
Exact Mass497.02
IUPAC Name3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccn(-c3ccccc3)c(=O)c2)c2cc(I)ccc12
InChIInChI=1S/C22H16IN3O3/c23-15-6-7-17-18(11-15)19(22(29)25-21(17)28)13-24-12-14-8-9-26(20(27)10-14)16-4-2-1-3-5-16/h1-11,13H,12H2,(H2,25,28,29)/b24-13+
InChIKeyRUDUPLMEWHJYEC-ZMOGYAJESA-N
XLogP3.61
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.29
LogP ≤ 53.61
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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Related Compounds

(4Z)-6-Anilino-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135875719
(4Z)-6-[(4-methylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875722
4-{[(4Z)-1,3-dioxo-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino}benzamide
CID 135875738
(4Z)-4-[({4-[(dimethylamino)methyl]phenyl}amino)methylidene]-6-(phenylamino)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875749
(4Z)-4-[({4-[(dimethylamino)methyl]phenyl}amino)methylidene]-6-[(3-acetylphenyl)amino]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875752
(4Z)-4-[({4-[(diethylamino)methyl]phenyl}amino)methylidene]-6-[(4-methylphenyl)amino]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875754
(Z)-4-(((3-(diethylamino)propyl)amino)methylene)-2-(m-tolyl)isoquinoline-1,3(2H,4H)-dione
CID 4891463
3-hydroxy-2-methyl-1-oxo-N-phenyl-1,2-dihydro-4-isoquinolinecarboxamide
CID 135536708
(4Z)-6-Iodo-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135939776
(4Z)-4-({[4-(4-Methylpiperazin-1-yl)phenyl]amino}methylene)-6-phenylisoquinoline-1,3(2H,4H)-dione
CID 135939779
(4Z)-6-Iodo-4-({[4-(4-methylpiperazin-1-yl)phenyl]amino}-methylene)isoquinoline-1,3(2H,4H)-dione
CID 135939811
(4Z)-6-Piperidin-1-yl-4-({[4-(piperidin-1-ylmethyl)phenyl]-amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135939819

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one (CID 135875624) is 3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/Cc2ccn(-c3ccccc3)c(=O)c2)c2cc(I)ccc12.
What is the InChIKey of 3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one?
The InChIKey is RUDUPLMEWHJYEC-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H16IN3O3/c23-15-6-7-17-18(11-15)19(22(29)25-21(17)28)13-24-12-14-8-9-26(20(27)10-14)16-4-2-1-3-5-16/h1-11,13H,12H2,(H2,25,28,29)/b24-13+.
What are the key properties of 3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-6-iodo-4-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one has a molecular weight of 497.29 g/mol, XLogP of 3.61, 4 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-[(2-oxo-1-phenyl-4-pyridinyl)methyliminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).