Basic information
- CAS
156672-01-4- Standard SMILES
C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H]1CCCC[C@@H]1O- InChIKey
UOFRODPUIMDZTB-HDCXSGMISA-N- Molecular formula
- C29H39N3O4
- Average molar mass
- 493.6 g/mol
- Monoisotopic mass
- 493.29405673
Names & identifiers
- Preferred name
- 2-({[(Adamantan-1-yl)oxy](hydroxy)methylidene}amino)-N-(2-hydroxycyclohexyl)-3-(1H-indol-3-yl)-2-methylpropanimidic acid
- IUPAC
- 1-adamantyl N-[(2R)-1-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
- English name
- Carbamic acid, N-[(1R)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1-(1H-indol-3-ylmethyl)-1-methyl-2-oxoethyl]-, tricyclo[3.3.1.13,7]dec-2-yl ester
- Molecular formula
- C29H39N3O4
- Molecular weight
- 493.64
Names & synonyms
CI1015GTPL872DTXSID50935494HY-118314Q27076003(2R)-2-({[(Adamantan-1-yl)oxy](hydroxy)methylidene}amino)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(1H-indol-3-yl)-2-methylpropanimidic acid2-({[(Adamantan-1-yl)oxy](hydroxy)methylidene}amino)-N-(2-hydroxycyclohexyl)-3-(1H-indol-3-yl)-2-methylpropanimidic acidCI 1015CI-1015PD 144598Carbamic acid, N-[(1R)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1-(1H-indol-3-ylmethyl)-1-methyl-2-oxoethyl]-, tricyclo[3.3.1.13,7]dec-2-yl ester
Database identifiers
- CAS
156672-01-4- PubChem CID
- 3074331
- DTXSID
DTXSID50935494
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 807
Physicochemical properties
- Boiling point
- 769.6 · 769.6±60.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 10 · 10+-.0.46(Predicted)
- FDA UNII
- 6 RYQ64Z587 · 6RYQ64Z587
Chemistry & industry
Applications
UsesCI-1015 is a potent CCK-B receptor antagonist.
Suppliers3 total
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
No reaction records under the current filter.
Compound notes
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