4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C19H17IN2O4 — CID 135446722

IUPAC4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc(I)c1O
InChIInChI=1S/C19H17IN2O4/c1-26-13-7-9(6-12(20)16(13)23)8-21-22-17(24)14-10-2-3-11(15(14)18(22)25)19(10)4-5-19/h2-3,6-8,10-11,14-15,23H,4-5H2,1H3/b21-8+
InChIKeyKRLLFZQERKTYRK-ODCIPOBUSA-N
MW464.26 g/mol
LogP2.54
Rot. Bonds3

About 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 135446722) has the molecular formula C19H17IN2O4 and a molecular weight of 464.26 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID135446722
Molecular FormulaC19H17IN2O4
Molecular Weight464.26 g/mol
Exact Mass464.02
IUPAC Name4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc(I)c1O
InChIInChI=1S/C19H17IN2O4/c1-26-13-7-9(6-12(20)16(13)23)8-21-22-17(24)14-10-2-3-11(15(14)18(22)25)19(10)4-5-19/h2-3,6-8,10-11,14-15,23H,4-5H2,1H3/b21-8+
InChIKeyKRLLFZQERKTYRK-ODCIPOBUSA-N
XLogP2.54
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.26
LogP ≤ 52.54
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'}

Analyze 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione with MolForge

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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
2-{[(E)-(2,5-dimethoxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 9566727
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-iodo-5-methoxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 135411384
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 139233821
(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
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408891
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411286
(1R,2R,6S,7R)-4-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412681
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412983
4-[(4-Hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2859224

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 135446722) is 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is COc1cc(/C=N/N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc(I)c1O.
What is the InChIKey of 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is KRLLFZQERKTYRK-ODCIPOBUSA-N. The full InChI is InChI=1S/C19H17IN2O4/c1-26-13-7-9(6-12(20)16(13)23)8-21-22-17(24)14-10-2-3-11(15(14)18(22)25)19(10)4-5-19/h2-3,6-8,10-11,14-15,23H,4-5H2,1H3/b21-8+.
What are the key properties of 4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 464.26 g/mol, XLogP of 2.54, 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]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 135446722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).