4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H23N3O5 — CID 4565257

IUPAC4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(COc1cccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCOCC1
InChIInChI=1S/C22H23N3O5/c26-18(24-6-8-29-9-7-24)13-30-17-3-1-2-14(10-17)12-23-25-21(27)19-15-4-5-16(11-15)20(19)22(25)28/h1-5,10,12,15-16,19-20H,6-9,11,13H2
InChIKeyFIZPCONYXACSFV-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.07
Rot. Bonds5

About 4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 4565257) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID4565257
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(COc1cccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCOCC1
InChIInChI=1S/C22H23N3O5/c26-18(24-6-8-29-9-7-24)13-30-17-3-1-2-14(10-17)12-23-25-21(27)19-15-4-5-16(11-15)20(19)22(25)28/h1-5,10,12,15-16,19-20H,6-9,11,13H2
InChIKeyFIZPCONYXACSFV-UHFFFAOYSA-N
XLogP1.07
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.07
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

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,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-[[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
4-[(3-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2932053
4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3707360
(1R,2R,6S,7R)-4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98081253
2-(3-acetylphenoxy)-1-morpholin-4-ylethanone
CID 685737
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
CID 3257111
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 4666536
(1R,2S,6S,7R)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124539741
4-[(3,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3327695
2-[2-bromo-6-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3283815

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 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) is 4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(COc1cccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCOCC1.
What is the InChIKey of 4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FIZPCONYXACSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c26-18(24-6-8-29-9-7-24)13-30-17-3-1-2-14(10-17)12-23-25-21(27)19-15-4-5-16(11-15)20(19)22(25)28/h1-5,10,12,15-16,19-20H,6-9,11,13H2.
What are the key properties of 4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 409.44 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 4565257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).