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

C26H25N3O5 — CID 3940706

IUPAC4-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(COc1ccc2ccccc2c1C=NN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCOCC1
InChIInChI=1S/C26H25N3O5/c30-22(28-9-11-33-12-10-28)15-34-21-8-7-16-3-1-2-4-19(16)20(21)14-27-29-25(31)23-17-5-6-18(13-17)24(23)26(29)32/h1-8,14,17-18,23-24H,9-13,15H2
InChIKeyOVCNMVYHDPZISO-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.22
Rot. Bonds5

About 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

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 (PubChem CID 3940706) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3940706
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name4-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(COc1ccc2ccccc2c1C=NN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCOCC1
InChIInChI=1S/C26H25N3O5/c30-22(28-9-11-33-12-10-28)15-34-21-8-7-16-3-1-2-4-19(16)20(21)14-27-29-25(31)23-17-5-6-18(13-17)24(23)26(29)32/h1-8,14,17-18,23-24H,9-13,15H2
InChIKeyOVCNMVYHDPZISO-UHFFFAOYSA-N
XLogP2.22
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,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,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408206
4-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4021628
(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,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
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-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4565257
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135716311
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
1-morpholin-4-yl-2-[1-[(E)-pent-1-enyl]naphthalen-2-yl]oxyethanone
CID 172662682
2-[1-(hydroxymethyl)naphthalen-2-yl]oxy-1-morpholin-4-ylethanone
CID 4769726
(1S,2S,6R,7S,8S,10R)-4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124750040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COc1ccc2ccccc2c1C=NN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is OVCNMVYHDPZISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c30-22(28-9-11-33-12-10-28)15-34-21-8-7-16-3-1-2-4-19(16)20(21)14-27-29-25(31)23-17-5-6-18(13-17)24(23)26(29)32/h1-8,14,17-18,23-24H,9-13,15H2.
What are the key properties of 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?
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 has a molecular weight of 459.50 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3940706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).