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

C17H16N2O4 — CID 136672605

IUPAC(1S,2R,6S,7R)-4-[(Z)-(3,4-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)c(O)c1)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C17H16N2O4/c20-12-6-1-9(7-13(12)21)8-18-19-16(22)14-10-2-3-11(5-4-10)15(14)17(19)23/h1-3,6-8,10-11,14-15,20-21H,4-5H2/b18-8-/t10-,11+,14-,15+
InChIKeyKSLXZVZLLJCENW-UISQOTDASA-N
MW312.33 g/mol
LogP1.63
Rot. Bonds2

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

(1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 136672605) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID136672605
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name(1S,2R,6S,7R)-4-[(Z)-(3,4-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)c(O)c1)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C17H16N2O4/c20-12-6-1-9(7-13(12)21)8-18-19-16(22)14-10-2-3-11(5-4-10)15(14)17(19)23/h1-3,6-8,10-11,14-15,20-21H,4-5H2/b18-8-/t10-,11+,14-,15+
InChIKeyKSLXZVZLLJCENW-UISQOTDASA-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_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (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) is (1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[(Z)-(3,4-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)c(O)c1)[C@@H]1C=C[C@H]2CC1.
What is the InChIKey of (1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is KSLXZVZLLJCENW-UISQOTDASA-N. The full InChI is InChI=1S/C17H16N2O4/c20-12-6-1-9(7-13(12)21)8-18-19-16(22)14-10-2-3-11(5-4-10)15(14)17(19)23/h1-3,6-8,10-11,14-15,20-21H,4-5H2/b18-8-/t10-,11+,14-,15+.
What are the key properties of (1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-[(Z)-(3,4-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,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 136672605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).