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

C20H16N2O3 — CID 135716311

IUPAC4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C20H16N2O3/c23-16-8-7-11-3-1-2-4-14(11)15(16)10-21-22-19(24)17-12-5-6-13(9-12)18(17)20(22)25/h1-8,10,12-13,17-18,23H,9H2/b21-10+
InChIKeyYEMOVMTVDIMIAD-UFFVCSGVSA-N
MW332.36 g/mol
LogP2.69
Rot. Bonds2

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

4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 135716311) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID135716311
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C20H16N2O3/c23-16-8-7-11-3-1-2-4-14(11)15(16)10-21-22-19(24)17-12-5-6-13(9-12)18(17)20(22)25/h1-8,10,12-13,17-18,23H,9H2/b21-10+
InChIKeyYEMOVMTVDIMIAD-UFFVCSGVSA-N
XLogP2.69
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.69
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

(1R,2S,6S,7R)-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124538063
(1R,2R,6S,7R)-4-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375211
(1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98826149
methyl 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
CID 3940401
4-[[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 3962266
4-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3940706
(1R,2S,6R,7R)-4-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412017
4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5204586
(1R,2R,6R,7R)-4-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763676
(1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412144
(1R,2S,6S,7R,8S,10S)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072526
(1R,2S,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98667378

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 135716311) is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YEMOVMTVDIMIAD-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H16N2O3/c23-16-8-7-11-3-1-2-4-14(11)15(16)10-21-22-19(24)17-12-5-6-13(9-12)18(17)20(22)25/h1-8,10,12-13,17-18,23H,9H2/b21-10+.
What are the key properties of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 332.36 g/mol, XLogP of 2.69, 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[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 135716311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).