(1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one

C21H25NO2 — CID 10245647

IUPAC(1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one
SMILESCC[C@]12CCCN3C(=O)[C@H](C(C)=O)[C@@H](c4ccccc4)C(=C31)CC2
InChIInChI=1S/C21H25NO2/c1-3-21-11-7-13-22-19(21)16(10-12-21)18(15-8-5-4-6-9-15)17(14(2)23)20(22)24/h4-6,8-9,17-18H,3,7,10-13H2,1-2H3/t17-,18+,21-/m1/s1
InChIKeyWFKWDEGXYWOZTL-LVCYWYKZSA-N
MW323.44 g/mol
LogP4.06
Rot. Bonds3

About (1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one

(1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one (PubChem CID 10245647) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one.

Molecular Properties

Compound Name(1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one
PubChem CID10245647
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one
SMILESCC[C@]12CCCN3C(=O)[C@H](C(C)=O)[C@@H](c4ccccc4)C(=C31)CC2
InChIInChI=1S/C21H25NO2/c1-3-21-11-7-13-22-19(21)16(10-12-21)18(15-8-5-4-6-9-15)17(14(2)23)20(22)24/h4-6,8-9,17-18H,3,7,10-13H2,1-2H3/t17-,18+,21-/m1/s1
InChIKeyWFKWDEGXYWOZTL-LVCYWYKZSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one
CID 11036069
2-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080889
2-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080387
3-acetyl-1,4-diphenylazetidin-2-one
CID 12575792
(4-ethylpiperidin-4-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 63129026
N-cyclopropyl-N-ethyl-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95338399
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
CID 15358909
4-ethyl-4-phenylcyclohexan-1-one
CID 71029419
1-(benzylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63138228
(4S,5R)-2-(2,2-dimethylpropyl)-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decane-9-carboxylic acid
CID 140624874
(3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 97113303

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one?
The IUPAC name of (1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one (CID 10245647) is (1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one.
What is the SMILES notation for (1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one?
The canonical SMILES for (1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one is CC[C@]12CCCN3C(=O)[C@H](C(C)=O)[C@@H](c4ccccc4)C(=C31)CC2.
What is the InChIKey of (1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one?
The InChIKey is WFKWDEGXYWOZTL-LVCYWYKZSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-21-11-7-13-22-19(21)16(10-12-21)18(15-8-5-4-6-9-15)17(14(2)23)20(22)24/h4-6,8-9,17-18H,3,7,10-13H2,1-2H3/t17-,18+,21-/m1/s1.
What are the key properties of (1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one?
(1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one has a molecular weight of 323.44 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-6-acetyl-1-ethyl-5-phenyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one is sourced from PubChem (CID 10245647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).