(1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H26N2O2S — CID 70748129

IUPAC(1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCSc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(CC=C(C)C)C2=O
InChIInChI=1S/C20H26N2O2S/c1-14(2)10-11-22-16-9-8-15(19(22)23)12-21(13-16)20(24)17-6-4-5-7-18(17)25-3/h4-7,10,15-16H,8-9,11-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyAAFKKLIKFLCFCO-JKSUJKDBSA-N
MW358.51 g/mol
LogP3.44
Rot. Bonds4

About (1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70748129) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is (1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70748129
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name(1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCSc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(CC=C(C)C)C2=O
InChIInChI=1S/C20H26N2O2S/c1-14(2)10-11-22-16-9-8-15(19(22)23)12-21(13-16)20(24)17-6-4-5-7-18(17)25-3/h4-7,10,15-16H,8-9,11-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyAAFKKLIKFLCFCO-JKSUJKDBSA-N
XLogP3.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-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

(1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129653
(1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721445
(1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713239
1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
CID 72874367
6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 156605837
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115801
(1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747621
(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72838940
[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 125170268
(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133122074
(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134611

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70748129) is (1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CSc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(CC=C(C)C)C2=O.
What is the InChIKey of (1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is AAFKKLIKFLCFCO-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-14(2)10-11-22-16-9-8-15(19(22)23)12-21(13-16)20(24)17-6-4-5-7-18(17)25-3/h4-7,10,15-16H,8-9,11-13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 358.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70748129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).