(1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H14N2O4 — CID 135914508

IUPAC(1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-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]2C1
InChIInChI=1S/C16H14N2O4/c19-11-4-1-8(5-12(11)20)7-17-18-15(21)13-9-2-3-10(6-9)14(13)16(18)22/h1-5,7,9-10,13-14,19-20H,6H2/b17-7+/t9-,10+,13-,14+
InChIKeyZZMGGMLFNCUIFR-AXSOKOOVSA-N
MW298.30 g/mol
LogP1.24
Rot. Bonds2

About (1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 135914508) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID135914508
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-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]2C1
InChIInChI=1S/C16H14N2O4/c19-11-4-1-8(5-12(11)20)7-17-18-15(21)13-9-2-3-10(6-9)14(13)16(18)22/h1-5,7,9-10,13-14,19-20H,6H2/b17-7+/t9-,10+,13-,14+
InChIKeyZZMGGMLFNCUIFR-AXSOKOOVSA-N
XLogP1.24
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.24
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-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

2-{[(1E)-(3,4-dihydroxyphenyl)methylene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3-dione
CID 135497935
2-{[(E)-(3,4-dihydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 135489732
2-{[(E)-(2-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 135592408
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
4-[(3,4-Dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3754992
2-{[(E)-(3-iodo-4,5-dimethoxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 5349555
4-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5729674
2-{[(E)-(3-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 9587334
(E)-2-((4-hydroxy-3-iodo-5-methoxybenzylidene)amino)-3a,4,7,7a-tetrahydro-1H-spiro[4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 135446722
(E)-2-((4-hydroxy-3-methoxybenzylidene)amino)-3a,4,7,7a-tetrahydro-1H-spiro[4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 135470779
2-{[(E)-(4-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 135470782
2-{[(E)-(2-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 135470786

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 135914508) is (1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-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]2C1.
What is the InChIKey of (1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZZMGGMLFNCUIFR-AXSOKOOVSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-11-4-1-8(5-12(11)20)7-17-18-15(21)13-9-2-3-10(6-9)14(13)16(18)22/h1-5,7,9-10,13-14,19-20H,6H2/b17-7+/t9-,10+,13-,14+.
What are the key properties of (1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 298.30 g/mol, XLogP of 1.24, 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-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 135914508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).