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

• ChemBase ID: 183524
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccn1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C24H33N3O2/c1-17-6-5-8-24(2)15-21-18(14-20(17)24)19(23(28)29-21)16-26-10-12-27(13-11-26)22-7-3-4-9-25-22/h3-4,7,9,14,17-19,21H,5-6,8,10-13,15-16H2,1-2H3/t17-,18+,19?,21+,24+/m0/s1
• InChIKey: XEMWUXYWWPFRFQ-SJJNTTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164239434
• PubChem CID: 16395727

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0994631
• LogD (pH = 7.4): 3.028358
• Log P: 3.7013872
• Molar Refractivity: 115.6732 cm^3
• Polarizability: 44.69513 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds