4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H15IN2O4 — CID 135411384

IUPAC4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)cc(I)c1O
InChIInChI=1S/C17H15IN2O4/c1-24-12-5-8(4-11(18)15(12)21)7-19-20-16(22)13-9-2-3-10(6-9)14(13)17(20)23/h2-5,7,9-10,13-14,21H,6H2,1H3/b19-7+
InChIKeyOCICAXZUBLGCBB-FBCYGCLPSA-N
MW438.22 g/mol
LogP2.15
Rot. Bonds3

About 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 135411384) has the molecular formula C17H15IN2O4 and a molecular weight of 438.22 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID135411384
Molecular FormulaC17H15IN2O4
Molecular Weight438.22 g/mol
Exact Mass438.01
IUPAC Name4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)cc(I)c1O
InChIInChI=1S/C17H15IN2O4/c1-24-12-5-8(4-11(18)15(12)21)7-19-20-16(22)13-9-2-3-10(6-9)14(13)17(20)23/h2-5,7,9-10,13-14,21H,6H2,1H3/b19-7+
InChIKeyOCICAXZUBLGCBB-FBCYGCLPSA-N
XLogP2.15
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-{[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3-dione
CID 135446703
N'-(4-hydroxy-3-methoxybenzylidene)bicyclo[2.2.1]hept-5-ene-2-carbohydrazide
CID 135521497
2-{[(E)-(3,4-dihydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 135489732
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 139233821
4-[[3-Ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3627647
4-[[3-Ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3664605
4-[[4-[(2-Fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3997852
4-[[4-[(3-Fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4652046
4-[[4-[(4-Fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5136496
4-[[3-Ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5216947
(1R,2R,6S,7R)-4-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126405676
(1R,2R,6S,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126407216

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 135411384) is 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)cc(I)c1O.
What is the InChIKey of 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OCICAXZUBLGCBB-FBCYGCLPSA-N. The full InChI is InChI=1S/C17H15IN2O4/c1-24-12-5-8(4-11(18)15(12)21)7-19-20-16(22)13-9-2-3-10(6-9)14(13)17(20)23/h2-5,7,9-10,13-14,21H,6H2,1H3/b19-7+.
What are the key properties of 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 438.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 135411384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).