3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one

C23H32N4O3 — CID 110093485

IUPAC3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
SMILESCOCCN1CC=CCC2(CCN(Cc3ccc4c(c3)n(C)c(=O)n4C)CC2)C1=O
InChIInChI=1S/C23H32N4O3/c1-24-19-7-6-18(16-20(19)25(2)22(24)29)17-26-12-9-23(10-13-26)8-4-5-11-27(21(23)28)14-15-30-3/h4-7,16H,8-15,17H2,1-3H3
InChIKeyZWJAPDFANNGVEN-UHFFFAOYSA-N
MW412.53 g/mol
LogP1.89
Rot. Bonds5

About 3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one

3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one (PubChem CID 110093485) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one.

Molecular Properties

Compound Name3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
PubChem CID110093485
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
SMILESCOCCN1CC=CCC2(CCN(Cc3ccc4c(c3)n(C)c(=O)n4C)CC2)C1=O
InChIInChI=1S/C23H32N4O3/c1-24-19-7-6-18(16-20(19)25(2)22(24)29)17-26-12-9-23(10-13-26)8-4-5-11-27(21(23)28)14-15-30-3/h4-7,16H,8-15,17H2,1-3H3
InChIKeyZWJAPDFANNGVEN-UHFFFAOYSA-N
XLogP1.89
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one?
The IUPAC name of 3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one (CID 110093485) is 3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one.
What is the SMILES notation for 3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one?
The canonical SMILES for 3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one is COCCN1CC=CCC2(CCN(Cc3ccc4c(c3)n(C)c(=O)n4C)CC2)C1=O.
What is the InChIKey of 3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one?
The InChIKey is ZWJAPDFANNGVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-24-19-7-6-18(16-20(19)25(2)22(24)29)17-26-12-9-23(10-13-26)8-4-5-11-27(21(23)28)14-15-30-3/h4-7,16H,8-15,17H2,1-3H3.
What are the key properties of 3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one?
3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one has a molecular weight of 412.53 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one is sourced from PubChem (CID 110093485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).