2-(2-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetonitrile

• ChemBase ID: 212920
• Molecular Formular: C28H36N2O4
• Molecular Mass: 464.59644
• Monoisotopic Mass: 464.26750764
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1C(c2c(cc(c(c2)OC)OC)CC1)CC#N
• Canonical SMILES: N#CCC1N(CCc2c1cc(OC)c(c2)OC)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C28H36N2O4/c1-17-6-5-9-28(2)15-26-20(13-22(17)28)21(27(31)34-26)16-30-11-8-18-12-24(32-3)25(33-4)14-19(18)23(30)7-10-29/h12-14,17,20-21,23,26H,5-9,11,15-16H2,1-4H3/t17-,20+,21?,23?,26+,28+/m0/s1
• InChIKey: BLVNXMPBYFIFNR-IAGVPRDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(2-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)acetonitrile

Database IDs

• PubChem SID: 164268830
• PubChem CID: 16404747

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0996113
• LogD (pH = 7.4): 3.8422241
• Log P: 3.8680935
• Molar Refractivity: 131.2501 cm^3
• Polarizability: 51.091846 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds