(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoate

• ChemBase ID: 195165
• Molecular Formular: C26H31NO2
• Molecular Mass: 389.52984
• Monoisotopic Mass: 389.23547924
• SMILES: N12[C@@H]([C@H](COC(=O)/C=C(/C=C/c3cc4c(cc3)cccc4)\C)CCC1)CCCC2
• Canonical SMILES: O=C(/C=C(/C=C/c1ccc2c(c1)cccc2)\C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H31NO2/c1-20(11-12-21-13-14-22-7-2-3-8-23(22)18-21)17-26(28)29-19-24-9-6-16-27-15-5-4-10-25(24)27/h2-3,7-8,11-14,17-18,24-25H,4-6,9-10,15-16,19H2,1H3/b12-11+,20-17+/t24-,25+/m0/s1
• InChIKey: IGDFWKVJPRWUFQ-XPFWQDJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoate

Database IDs

• PubChem SID: 164251075
• PubChem CID: 16398515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3924482
• LogD (pH = 7.4): 3.827061
• Log P: 5.714464
• Molar Refractivity: 120.8623 cm^3
• Polarizability: 47.82201 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds