(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

• ChemBase ID: 189852
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=C\c1ccc(cc1)OC)(/C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)\C#N
• Canonical SMILES: N#C/C(=C\c1ccc(cc1)OC)/C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H26N2O3/c1-25-19-9-7-16(8-10-19)13-18(14-22)21(24)26-15-17-5-4-12-23-11-3-2-6-20(17)23/h7-10,13,17,20H,2-6,11-12,15H2,1H3/b18-13+/t17-,20+/m0/s1
• InChIKey: PXKYUOIXDOETGP-CLOGXEOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

Database IDs

• PubChem SID: 164245762
• PubChem CID: 11874081

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2865818
• LogD (pH = 7.4): 1.7211946
• Log P: 3.6085978
• Molar Refractivity: 101.3283 cm^3
• Polarizability: 39.130558 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds