10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione

C24H31N3O3 — CID 117071312

IUPAC10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
SMILESCC1=CC2C3C(=O)N(c4ccccc4)C(=O)C3C1C(C)CN2CCN1CCOCC1
InChIInChI=1S/C24H31N3O3/c1-16-14-19-21-22(24(29)27(23(21)28)18-6-4-3-5-7-18)20(16)17(2)15-26(19)9-8-25-10-12-30-13-11-25/h3-7,14,17,19-22H,8-13,15H2,1-2H3
InChIKeyJKNWJMVEYJJIKM-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.02
Rot. Bonds4

About 10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione

10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione (PubChem CID 117071312) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
PubChem CID117071312
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
SMILESCC1=CC2C3C(=O)N(c4ccccc4)C(=O)C3C1C(C)CN2CCN1CCOCC1
InChIInChI=1S/C24H31N3O3/c1-16-14-19-21-22(24(29)27(23(21)28)18-6-4-3-5-7-18)20(16)17(2)15-26(19)9-8-25-10-12-30-13-11-25/h3-7,14,17,19-22H,8-13,15H2,1-2H3
InChIKeyJKNWJMVEYJJIKM-UHFFFAOYSA-N
XLogP2.02
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The IUPAC name of 10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione (CID 117071312) is 10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione.
What is the SMILES notation for 10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The canonical SMILES for 10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione is CC1=CC2C3C(=O)N(c4ccccc4)C(=O)C3C1C(C)CN2CCN1CCOCC1.
What is the InChIKey of 10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The InChIKey is JKNWJMVEYJJIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-16-14-19-21-22(24(29)27(23(21)28)18-6-4-3-5-7-18)20(16)17(2)15-26(19)9-8-25-10-12-30-13-11-25/h3-7,14,17,19-22H,8-13,15H2,1-2H3.
What are the key properties of 10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione has a molecular weight of 409.53 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethyl-8-(2-morpholin-4-ylethyl)-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione is sourced from PubChem (CID 117071312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).