(1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one

C13H19NO — CID 11680044

IUPAC(1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one
SMILESCC1=C[C@H](C)[C@H]2CC[C@@H]3CC(=O)C[C@H]1N32
InChIInChI=1S/C13H19NO/c1-8-5-9(2)13-7-11(15)6-10-3-4-12(8)14(10)13/h5,8,10,12-13H,3-4,6-7H2,1-2H3/t8-,10+,12+,13+/m0/s1
InChIKeyPZKJUXDEXJBZGI-VVUYAAESSA-N
MW205.30 g/mol
LogP2.15
Rot. Bonds

About (1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one

(1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one (PubChem CID 11680044) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one.

Molecular Properties

Compound Name(1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one
PubChem CID11680044
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one
SMILESCC1=C[C@H](C)[C@H]2CC[C@@H]3CC(=O)C[C@H]1N32
InChIInChI=1S/C13H19NO/c1-8-5-9(2)13-7-11(15)6-10-3-4-12(8)14(10)13/h5,8,10,12-13H,3-4,6-7H2,1-2H3/t8-,10+,12+,13+/m0/s1
InChIKeyPZKJUXDEXJBZGI-VVUYAAESSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one with MolForge

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Related Compounds

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CID 101260106
(5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260107
(R,Z)-5-Methyl-6-((8R,8aS)-8-methylhexahydroindolizin-6(5H)-ylidene)hexan-2-one
CID 91721006
(2Z,8aS)-2-ethylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 57457962
(2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 57457967
(8aS)-2-ethylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 58718244
(8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 69557565
2-Ethylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 69589128
1-Azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 141060712
3-methyl-3a,5,5a,6,7,8,9,10a-octahydro-1H-cyclopenta[c]quinolizin-4-one
CID 169001043
2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde
CID 174459137

Frequently Asked Questions

What is the IUPAC name of (1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one?
The IUPAC name of (1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one (CID 11680044) is (1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one.
What is the SMILES notation for (1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one?
The canonical SMILES for (1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one is CC1=C[C@H](C)[C@H]2CC[C@@H]3CC(=O)C[C@H]1N32.
What is the InChIKey of (1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one?
The InChIKey is PZKJUXDEXJBZGI-VVUYAAESSA-N. The full InChI is InChI=1S/C13H19NO/c1-8-5-9(2)13-7-11(15)6-10-3-4-12(8)14(10)13/h5,8,10,12-13H,3-4,6-7H2,1-2H3/t8-,10+,12+,13+/m0/s1.
What are the key properties of (1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one?
(1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one has a molecular weight of 205.30 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one is sourced from PubChem (CID 11680044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).