Basic information
- CAS
107736-98-1- Standard SMILES
CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C- InChIKey
BXNRTMZZILHVNJ-UHFFFAOYSA-N- Molecular formula
- C28H40N4O5
- Average molar mass
- 512.6 g/mol
- Monoisotopic mass
- 512.29987039
Names & identifiers
- Preferred name
- 3-Butyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
- IUPAC
- 3-butyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
- English name
- Umespirone
- Molecular weight
- 512.64
Names & synonyms
3-Butyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone3-butyl-7-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetroneSCHEMBL678458orb1702692AKOS040746441CS-0082624NS00120571T24923Q7881509KC-9172UmespironaUmespirone
Show more names
UmespironumL-Ibotenic acid(αS)-α-Amino-3-oxo-4-isoxazoline-5-acetic acid(S)-α-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic acid3-Butyl-9,9-dimethyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
Database identifiers
- CAS
107736-98-1- PubChem CID
- 65902
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 90.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 831
Physicochemical properties
- Boiling point
- 700.008 · 700.008±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.162 · 1.162±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.916 · 4.916±0.40(predicted)
- FDA UNII
- 0 A3VRL5K · FG0A3VRL5K
Chemistry & industry
Applications
UsesUmespirone (KC 9172) is a potential antipsychotic/antianxiety agent[1].
Suppliers5 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
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Compound notes
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