4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H23N3O3 — CID 4307198

IUPAC4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(N2CCOCC2)ccc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H23N3O3/c1-13-10-17(23-6-8-27-9-7-23)5-4-16(13)12-22-24-20(25)18-14-2-3-15(11-14)19(18)21(24)26/h2-5,10,12,14-15,18-19H,6-9,11H2,1H3
InChIKeyJTTBRSITTHMTMG-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.97
Rot. Bonds3

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

4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 4307198) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID4307198
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(N2CCOCC2)ccc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H23N3O3/c1-13-10-17(23-6-8-27-9-7-23)5-4-16(13)12-22-24-20(25)18-14-2-3-15(11-14)19(18)21(24)26/h2-5,10,12,14-15,18-19H,6-9,11H2,1H3
InChIKeyJTTBRSITTHMTMG-UHFFFAOYSA-N
XLogP1.97
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 4307198) is 4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc(N2CCOCC2)ccc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JTTBRSITTHMTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13-10-17(23-6-8-27-9-7-23)5-4-16(13)12-22-24-20(25)18-14-2-3-15(11-14)19(18)21(24)26/h2-5,10,12,14-15,18-19H,6-9,11H2,1H3.
What are the key properties of 4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 365.43 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 4307198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).