(3aS,5aS,9bS)-5a,9-dimethyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase ID: 185721
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@@H]2[C@@H]1OC(=O)C2CN1CCN(c2ncccc2)CC1)C)C
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1CCN(CC1)c1ccccn1)CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C24H29N3O3/c1-16-19(28)7-9-24(2)8-6-17-18(23(29)30-22(17)21(16)24)15-26-11-13-27(14-12-26)20-5-3-4-10-25-20/h3-5,7,9-10,17-18,22H,6,8,11-15H2,1-2H3/t17-,18?,22-,24-/m0/s1
• InChIKey: FOPMFUFUXZANPV-POYWMZSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5aS,9bS)-5a,9-dimethyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC Traditional name: (3aS,5aS,9bS)-5a,9-dimethyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-2,8-dione

Database IDs

• PubChem SID: 164241631
• PubChem CID: 16396370

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1761606
• LogD (pH = 7.4): 2.8877654
• Log P: 3.144177
• Molar Refractivity: 117.0391 cm^3
• Polarizability: 44.527042 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds