4-(4-{[(3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperazin-1-yl)benzonitrile

• ChemBase ID: 198608
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C26H33N3O3/c1-17-4-3-5-19-14-22-23(24(30)26(17,19)2)21(25(31)32-22)16-28-10-12-29(13-11-28)20-8-6-18(15-27)7-9-20/h5-9,17,21-24,30H,3-4,10-14,16H2,1-2H3/t17?,21?,22-,23-,24?,26-/m1/s1
• InChIKey: YOBKNLPGHFIFPD-YCQPFVFMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254518
• PubChem CID: 16399210

CALCULATED PROPERTIES

• Acid pKa: 14.307273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7550489
• LogD (pH = 7.4): 2.4757493
• Log P: 2.9914439
• Molar Refractivity: 124.6549 cm^3
• Polarizability: 48.042164 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds