4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C21H18N2O3 — CID 135433171

IUPAC4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C21H18N2O3/c24-17-10-9-12-3-1-2-4-15(12)16(17)11-22-23-20(25)18-13-5-6-14(8-7-13)19(18)21(23)26/h1-6,9-11,13-14,18-19,24H,7-8H2/b22-11+
InChIKeyFGSNUPZWVPHNII-SSDVNMTOSA-N
MW346.39 g/mol
LogP3.08
Rot. Bonds2

About 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 135433171) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID135433171
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C21H18N2O3/c24-17-10-9-12-3-1-2-4-15(12)16(17)11-22-23-20(25)18-13-5-6-14(8-7-13)19(18)21(23)26/h1-6,9-11,13-14,18-19,24H,7-8H2/b22-11+
InChIKeyFGSNUPZWVPHNII-SSDVNMTOSA-N
XLogP3.08
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 135433171) is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is FGSNUPZWVPHNII-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-17-10-9-12-3-1-2-4-15(12)16(17)11-22-23-20(25)18-13-5-6-14(8-7-13)19(18)21(23)26/h1-6,9-11,13-14,18-19,24H,7-8H2/b22-11+.
What are the key properties of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 346.39 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 135433171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).