1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one

C27H41NO — CID 171948471

IUPAC1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one
SMILESC=CCCCCCCCCCC(=O)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C27H41NO/c1-2-3-4-5-6-7-8-9-13-19-27(29)24-20-25-17-14-18-26(21-24)28(25)22-23-15-11-10-12-16-23/h2,10-12,15-16,24-26H,1,3-9,13-14,17-22H2
InChIKeyIYGUHOIBJOZBKW-UHFFFAOYSA-N
MW395.63 g/mol
LogP7.09
Rot. Bonds13

About 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one

1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one (PubChem CID 171948471) has the molecular formula C27H41NO and a molecular weight of 395.63 g/mol. Its IUPAC name is 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one.

Molecular Properties

Compound Name1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one
PubChem CID171948471
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC Name1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one
SMILESC=CCCCCCCCCCC(=O)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C27H41NO/c1-2-3-4-5-6-7-8-9-13-19-27(29)24-20-25-17-14-18-26(21-24)28(25)22-23-15-11-10-12-16-23/h2,10-12,15-16,24-26H,1,3-9,13-14,17-22H2
InChIKeyIYGUHOIBJOZBKW-UHFFFAOYSA-N
XLogP7.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948474
benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937882
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one
CID 171949164
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948222
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
CID 171944859
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one
CID 171938575
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one
CID 171945356
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone
CID 171949096
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
CID 171936331
1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941569

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one?
The IUPAC name of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one (CID 171948471) is 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one.
What is the SMILES notation for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one?
The canonical SMILES for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one is C=CCCCCCCCCCC(=O)C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one?
The InChIKey is IYGUHOIBJOZBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO/c1-2-3-4-5-6-7-8-9-13-19-27(29)24-20-25-17-14-18-26(21-24)28(25)22-23-15-11-10-12-16-23/h2,10-12,15-16,24-26H,1,3-9,13-14,17-22H2.
What are the key properties of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one?
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one has a molecular weight of 395.63 g/mol, XLogP of 7.09, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one is sourced from PubChem (CID 171948471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).