4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methoxybenzaldehyde

• ChemBase ID: 186334
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N12[C@@H]([C@H](COc3c(cc(C=O)cc3)OC)CCC1)CCCC2
• Canonical SMILES: COc1cc(C=O)ccc1OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25NO3/c1-21-18-11-14(12-20)7-8-17(18)22-13-15-5-4-10-19-9-3-2-6-16(15)19/h7-8,11-12,15-16H,2-6,9-10,13H2,1H3/t15-,16+/m0/s1
• InChIKey: QEVIUWIOYIQVMW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methoxybenzaldehyde

Database IDs

• PubChem SID: 164242244
• PubChem CID: 11873289

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1955801
• LogD (pH = 7.4): 1.5179502
• Log P: 2.8095024
• Molar Refractivity: 87.5509 cm^3
• Polarizability: 33.90016 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds