(1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C18H17IN2O4 — CID 135733507

IUPAC(1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3CC2)cc(I)c1O
InChIInChI=1S/C18H17IN2O4/c1-25-13-7-9(6-12(19)16(13)22)8-20-21-17(23)14-10-2-3-11(5-4-10)15(14)18(21)24/h2-3,6-8,10-11,14-15,22H,4-5H2,1H3/b20-8+/t10-,11-,14-,15+/m1/s1
InChIKeyDFTBQLZDRWIIJD-ASDOKNQKSA-N
MW452.25 g/mol
LogP2.54
Rot. Bonds3

About (1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 135733507) has the molecular formula C18H17IN2O4 and a molecular weight of 452.25 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID135733507
Molecular FormulaC18H17IN2O4
Molecular Weight452.25 g/mol
Exact Mass452.02
IUPAC Name(1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3CC2)cc(I)c1O
InChIInChI=1S/C18H17IN2O4/c1-25-13-7-9(6-12(19)16(13)22)8-20-21-17(23)14-10-2-3-11(5-4-10)15(14)18(21)24/h2-3,6-8,10-11,14-15,22H,4-5H2,1H3/b20-8+/t10-,11-,14-,15+/m1/s1
InChIKeyDFTBQLZDRWIIJD-ASDOKNQKSA-N
XLogP2.54
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
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'}

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Related Compounds

(1S,2R,6S,7S)-4-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136883895
(1R,2R,6S,7R)-4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 137140711
(1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136723060
(1R,2S,6S,7R)-4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829045
(1R,2R,6S,7R)-4-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409140
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98675211
(1R,2R,6S,7R)-4-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124922179
propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126413139
(1S,2R,6R,7S)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99721590
ethyl (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
CID 126407331
(1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98069886
(1S,2R,6R,7S)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814793

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 135733507) is (1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3CC2)cc(I)c1O.
What is the InChIKey of (1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is DFTBQLZDRWIIJD-ASDOKNQKSA-N. The full InChI is InChI=1S/C18H17IN2O4/c1-25-13-7-9(6-12(19)16(13)22)8-20-21-17(23)14-10-2-3-11(5-4-10)15(14)18(21)24/h2-3,6-8,10-11,14-15,22H,4-5H2,1H3/b20-8+/t10-,11-,14-,15+/m1/s1.
What are the key properties of (1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 452.25 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 (1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 135733507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).