1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one

C21H26N2O2 — CID 91940475

IUPAC1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)C=Cc1ccccc1)C2
InChIInChI=1S/C21H26N2O2/c24-20(12-10-16-5-2-1-3-6-16)23-14-17-9-11-19(23)15-22(13-17)21(25)18-7-4-8-18/h1-3,5-6,10,12,17-19H,4,7-9,11,13-15H2/t17-,19+/m0/s1
InChIKeyMCEKLLZMDGOLCS-PKOBYXMFSA-N
MW338.45 g/mol
LogP2.95
Rot. Bonds3

About 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one

1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one (PubChem CID 91940475) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
PubChem CID91940475
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)C=Cc1ccccc1)C2
InChIInChI=1S/C21H26N2O2/c24-20(12-10-16-5-2-1-3-6-16)23-14-17-9-11-19(23)15-22(13-17)21(25)18-7-4-8-18/h1-3,5-6,10,12,17-19H,4,7-9,11,13-15H2/t17-,19+/m0/s1
InChIKeyMCEKLLZMDGOLCS-PKOBYXMFSA-N
XLogP2.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-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

cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72859947
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone
CID 133127974
cyclobutyl-[(1R,5S)-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164639287
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone
CID 133114974
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 72891368
[(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 133125485
[(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 72903785
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72857687
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094
(E)-1-[4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 43064167

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one (CID 91940475) is 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one is O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)C=Cc1ccccc1)C2.
What is the InChIKey of 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one?
The InChIKey is MCEKLLZMDGOLCS-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H26N2O2/c24-20(12-10-16-5-2-1-3-6-16)23-14-17-9-11-19(23)15-22(13-17)21(25)18-7-4-8-18/h1-3,5-6,10,12,17-19H,4,7-9,11,13-15H2/t17-,19+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one?
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one has a molecular weight of 338.45 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 91940475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).