N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide

• ChemBase ID: 226567
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC[C@H]1[C@@H]4N(CCC1)CCCC4)cc3)CCCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H32N2O4/c28-24(26-15-17-6-5-13-27-12-4-3-9-22(17)27)16-30-18-10-11-20-19-7-1-2-8-21(19)25(29)31-23(20)14-18/h10-11,14,17,22H,1-9,12-13,15-16H2,(H,26,28)/t17-,22+/m0/s1
• InChIKey: SOZSZWOEIJUELM-HTAPYJJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide

Database IDs

• PubChem SID: 164282477
• PubChem CID: 71753729

CALCULATED PROPERTIES

• Acid pKa: 14.853397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29336792
• LogD (pH = 7.4): 1.0262163
• Log P: 3.0798585
• Molar Refractivity: 118.8367 cm^3
• Polarizability: 46.388485 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds