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

C17H16N2O4 — CID 135910573

IUPAC(1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1O)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C17H16N2O4/c20-12-6-5-11(13(21)7-12)8-18-19-16(22)14-9-1-2-10(4-3-9)15(14)17(19)23/h1-2,5-10,14-15,20-21H,3-4H2/b18-8+/t9-,10+,14-,15-/m0/s1
InChIKeyOTACDJQEZJJVOX-YOXVZKQBSA-N
MW312.33 g/mol
LogP1.63
Rot. Bonds2

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

(1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 135910573) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is (1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID135910573
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name(1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1O)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C17H16N2O4/c20-12-6-5-11(13(21)7-12)8-18-19-16(22)14-9-1-2-10(4-3-9)15(14)17(19)23/h1-2,5-10,14-15,20-21H,3-4H2/b18-8+/t9-,10+,14-,15-/m0/s1
InChIKeyOTACDJQEZJJVOX-YOXVZKQBSA-N
XLogP1.63
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818045
(1R,2R,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820333
(1S,2R,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136854313
(1R,2S,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829042
(1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98068781
(1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136672605
(1R,2R,6R,7R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820336
(1R,2S,6S,7S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135881389
(1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136910538
(1R,2R,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124544713
(1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 22525520
4-[(E)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 5342439

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 135910573) is (1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1O)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is OTACDJQEZJJVOX-YOXVZKQBSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-12-6-5-11(13(21)7-12)8-18-19-16(22)14-9-1-2-10(4-3-9)15(14)17(19)23/h1-2,5-10,14-15,20-21H,3-4H2/b18-8+/t9-,10+,14-,15-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 312.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 135910573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).