N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 226939
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H34N2O4/c1-16-15-32-25-18(3)26-22(13-21(16)25)17(2)20(27(31)33-26)9-10-24(30)28-14-19-7-6-12-29-11-5-4-8-23(19)29/h13,15,19,23H,4-12,14H2,1-3H3,(H,28,30)/t19-,23+/m0/s1
• InChIKey: FUUUQBVLQWCMLJ-WMZHIEFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164282849
• PubChem CID: 71754084

CALCULATED PROPERTIES

• Acid pKa: 15.459735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71576834
• LogD (pH = 7.4): 2.035354
• Log P: 4.088997
• Molar Refractivity: 128.68 cm^3
• Polarizability: 50.662823 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds