ethyl 4-[6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carbonyl]piperazine-1-carboxylate

• ChemBase ID: 216919
• Molecular Formular: C25H29N3O7
• Molecular Mass: 483.51366
• Monoisotopic Mass: 483.20055028
• SMILES: [C@@]123[C@@H](C(=O)N4[C@H]1[C@H](C(=O)C[C@H]4c1occc1)C)[C@H](C(=O)N1CCN(C(=O)OCC)CC1)[C@@H](O2)C=C3
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)[C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N1[C@H]3[C@@H](C)C(=O)C[C@H]1c1ccco1)O2
• InChI: InChI=1S/C25H29N3O7/c1-3-33-24(32)27-10-8-26(9-11-27)22(30)19-18-6-7-25(35-18)20(19)23(31)28-15(17-5-4-12-34-17)13-16(29)14(2)21(25)28/h4-7,12,14-15,18-21H,3,8-11,13H2,1-2H3/t14-,15-,18-,19+,20+,21-,25+/m0/s1
• InChIKey: XOYYBFLPFJVFEL-MABRVSHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carbonyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carbonyl]piperazine-1-carboxylate

Database IDs

• PubChem SID: 164272829
• PubChem CID: 71753259

CALCULATED PROPERTIES

• Acid pKa: 16.157345
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27625495
• LogD (pH = 7.4): 0.27625504
• Log P: 0.27625504
• Molar Refractivity: 121.6544 cm^3
• Polarizability: 47.22155 Å^3
• Polar Surface Area: 109.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds