(1R)-trans-4-[N-Boc-1-aminoethyl]-N-4-pyridinyl-cyclohexanecarboxamide
Basic information
- CAS
671816-04-9- Standard SMILES
C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2ccncc2)CC1- InChIKey
YHCODQSFLBHLDV-WLYUNCDWSA-N- Molecular formula
- C19H29N3O3
- Average molar mass
- 347.5 g/mol
- Monoisotopic mass
- 347.2208918
Names & identifiers
- Preferred name
- (1R)-trans-4-[N-Boc-1-aminoethyl]-N-4-pyridinyl-cyclohexanecarboxamide
- IUPAC
- tert-butyl N-[(1R)-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate
- English name
- (1R)-trans-4-[N-Boc-1-aminoethyl]-N-4-pyridinyl-cyclohexanecarboxamide
- Molecular formula
- C19H29N3O3
- Molecular weight
- 347.45
Names & synonyms
671816-04-9(1R)-trans-4-[N-Boc-1-aminoethyl]-N-4-pyridinyl-cyclohexanecarboxamideSCHEMBL31549536DTXSID90712367(1R)-trans-4-[N-Boc-1-aminoethyl]-N-4-pyridinyl-cyclohexanecarboxamide (~90% R)MFCD16294318AKOS037650986CS-15640CS-0006761F987175tert-Butyl [(1R)-1-{4-[(pyridin-4-yl)carbamoyl]cyclohexyl}ethyl]carbamate[(1R)-1-[trans-4-[(4-Pyridinylamino)carbonyl]cyclohexyl]ethyl]carbamic Acid 1,1-Dimethylethyl Ester; N-Boc-Y-27632
Show more names
N-Boc-Y-27632N-Boc-Y-27632, Rho kinase (ROCK) inhibitortrans-tert-butyl (R)-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethylcarbamate[(1R)-1-[trans-4-[(4-PyridinylaMino)carbonyl]cyclohexyl]ethyl]carbaMic Acid 1,1-DiMethylethyl EsterCarbaMic acid, N-[(1R)-1-[trans-4-[(4-pyridinylaMino)carbonyl]cyclohexyl]ethyl]-, 1,1-diMethylethyl ester
Database identifiers
- CAS
671816-04-9- PubChem CID
- 54589770
- DTXSID
DTXSID90712367
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 80.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 447
Physicochemical properties
- Melting point
- 90 · 90-92°C
- Boiling point
- 547.3 · 547.3±20.0 °C(Predicted)
- Density
- 1.125 · 1.125±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 12.5 · 12.50±0.46(Predicted)
- color
- White to Off-White
Chemistry & industry
Applications
UsesProtected Y-27632, a Rho kinase inhibitor (ROCK) for the treatment of ischemia-reperfusion disorders.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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