4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C22H18N2O3 — CID 135541796

IUPAC4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1/N=C/c1c(O)ccc3ccccc13)C1C=CC2C12CC2
InChIInChI=1S/C22H18N2O3/c25-17-8-5-12-3-1-2-4-13(12)14(17)11-23-24-20(26)18-15-6-7-16(19(18)21(24)27)22(15)9-10-22/h1-8,11,15-16,18-19,25H,9-10H2/b23-11+
InChIKeyCATCDIJZYNTTGI-FOKLQQMPSA-N
MW358.40 g/mol
LogP3.08
Rot. Bonds2

About 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 135541796) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID135541796
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1/N=C/c1c(O)ccc3ccccc13)C1C=CC2C12CC2
InChIInChI=1S/C22H18N2O3/c25-17-8-5-12-3-1-2-4-13(12)14(17)11-23-24-20(26)18-15-6-7-16(19(18)21(24)27)22(15)9-10-22/h1-8,11,15-16,18-19,25H,9-10H2/b23-11+
InChIKeyCATCDIJZYNTTGI-FOKLQQMPSA-N
XLogP3.08
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
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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Related Compounds

4-{[(2-Hydroxy-1-naphthyl)methylene]amino}-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione
CID 135433171
4-[(2-Hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3100455
2-{[(E)-(2-ethoxynaphthalen-1-yl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 5340547
(E)-2-(((2-methoxynaphthalen-1-yl)methylene)amino)-3a,4,7,7a-tetrahydro-1H-spiro[4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 5340916
4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5723420
2-({(E)-[2-(prop-2-yn-1-yloxy)naphthalen-1-yl]methylidene}amino)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 9587283
2-{[(E)-(2-propoxynaphthalen-1-yl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 9587319
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
2-{[(E)-(2-hydroxynaphthalen-1-yl)methylidene]amino}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 135643014
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 137250008
(7R)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-8,9-dimethylspiro[4-azatricyclo[5.2.1.02,6]decane-10,1'-cyclopropane]-3,5-dione
CID 138497391

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 135541796) is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1C2C(C(=O)N1/N=C/c1c(O)ccc3ccccc13)C1C=CC2C12CC2.
What is the InChIKey of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is CATCDIJZYNTTGI-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H18N2O3/c25-17-8-5-12-3-1-2-4-13(12)14(17)11-23-24-20(26)18-15-6-7-16(19(18)21(24)27)22(15)9-10-22/h1-8,11,15-16,18-19,25H,9-10H2/b23-11+.
What are the key properties of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 358.40 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]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 135541796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).