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

• ChemBase ID: 189190
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: N12[C@@H]([C@H](COC(=O)/C=C/c3c(c(OC)ccc3)OC)CCC1)CCCC2
• Canonical SMILES: COc1c(cccc1OC)/C=C/C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29NO4/c1-24-19-10-5-7-16(21(19)25-2)11-12-20(23)26-15-17-8-6-14-22-13-4-3-9-18(17)22/h5,7,10-12,17-18H,3-4,6,8-9,13-15H2,1-2H3/b12-11+/t17-,18+/m0/s1
• InChIKey: AMTPWEOSAFWDMM-AAIOHFERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245100
• PubChem CID: 6348251

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3170519
• LogD (pH = 7.4): 1.7516646
• Log P: 3.639068
• Molar Refractivity: 102.7379 cm^3
• Polarizability: 39.969913 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds