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

C21H18N2O3 — CID 137250008

IUPAC4-[(Z)-(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-JJFYIABZSA-N
MW346.39 g/mol
LogP3.08
Rot. Bonds2

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

4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 137250008) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID137250008
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name4-[(Z)-(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-JJFYIABZSA-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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Related Compounds

17-[(3-Hydroxybenzylidene)amino]-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9587270
4-{[(2-Hydroxy-1-naphthyl)methylene]amino}-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione
CID 135433171
2-{[(E)-(2-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135446701
2-{[(E)-(4-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135446713
2-{[(1E)-(3,4-dihydroxyphenyl)methylene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3-dione
CID 135497935
2-[(2-Hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione
CID 736699
2-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione
CID 136244669
2-{[(2-hydroxy-1-naphthyl)methylene]amino}-1H-isoindole-1,3(2H)-dione
CID 135448414
N'-((2-Hydroxy-1-naphthyl)methylene)cyclohexanecarbohydrazide
CID 135533780
2-[(E)-(2-Hydroxynaphthalen-1-yl)methylideneamino]isoindoline-1,3-dione
CID 139082630
4-[(2-Hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2859036
4-[(4-Hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2859544

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 137250008) is 4-[(Z)-(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-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[(Z)-(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-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is FGSNUPZWVPHNII-JJFYIABZSA-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-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[(Z)-(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-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 137250008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).