(1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one

C13H13NO2 — CID 177469679

IUPAC(1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
SMILESCOC1C#C/C=C\C#CC[C@H]2C(=O)N(C)[C@H]12
InChIInChI=1S/C13H13NO2/c1-14-12-10(13(14)15)8-6-4-3-5-7-9-11(12)16-2/h3,5,10-12H,8H2,1-2H3/b5-3-/t10-,11?,12+/m1/s1
InChIKeyYZERECCNPGGLLR-QCOMHDIVSA-N
MW215.25 g/mol
LogP0.42
Rot. Bonds1

About (1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one

(1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one (PubChem CID 177469679) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one.

Molecular Properties

Compound Name(1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
PubChem CID177469679
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
SMILESCOC1C#C/C=C\C#CC[C@H]2C(=O)N(C)[C@H]12
InChIInChI=1S/C13H13NO2/c1-14-12-10(13(14)15)8-6-4-3-5-7-9-11(12)16-2/h3,5,10-12H,8H2,1-2H3/b5-3-/t10-,11?,12+/m1/s1
InChIKeyYZERECCNPGGLLR-QCOMHDIVSA-N
XLogP0.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-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

tert-butyl (1R,5Z,9R,10S)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate
CID 44451664
tert-butyl (1R,5Z,9S,10S)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate
CID 44451662
[(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate
CID 5470109
tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate
CID 5470110
[(5Z)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate
CID 5904949
tert-butyl (5Z)-9-acetoxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate
CID 5914039
(1S,5Z,10R)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
CID 134994941
(1S,5Z,9S,10R)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
CID 10512277
(1S,5Z,9R,10R)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
CID 10798126
[(1S,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate
CID 394316
tert-butyl (1S,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate
CID 394317
(12-Oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl) acetate
CID 496715

Frequently Asked Questions

What is the IUPAC name of (1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
The IUPAC name of (1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one (CID 177469679) is (1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one.
What is the SMILES notation for (1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
The canonical SMILES for (1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one is COC1C#C/C=C\C#CC[C@H]2C(=O)N(C)[C@H]12.
What is the InChIKey of (1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
The InChIKey is YZERECCNPGGLLR-QCOMHDIVSA-N. The full InChI is InChI=1S/C13H13NO2/c1-14-12-10(13(14)15)8-6-4-3-5-7-9-11(12)16-2/h3,5,10-12H,8H2,1-2H3/b5-3-/t10-,11?,12+/m1/s1.
What are the key properties of (1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
(1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one has a molecular weight of 215.25 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one is sourced from PubChem (CID 177469679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).