ethyl 4-{16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carbonyl}piperazine-1-carboxylate

• ChemBase ID: 217132
• Molecular Formular: C28H26N4O6
• Molecular Mass: 514.52924
• Monoisotopic Mass: 514.18523457
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(C(=O)OCC)CC1)ccc(c3OC)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(c(c1c3=O)OC)OC
• InChI: InChI=1S/C28H26N4O6/c1-4-38-28(35)31-13-11-30(12-14-31)26(33)19-15-18-16-7-5-6-8-20(16)32-24(18)23(29-19)17-9-10-21(36-2)25(37-3)22(17)27(32)34/h5-10,15H,4,11-14H2,1-3H3
• InChIKey: ZXNYUNWMTILEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carbonyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carbonyl}piperazine-1-carboxylate

Database IDs

• PubChem SID: 164273042
• PubChem CID: 16407253

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5256398
• LogD (pH = 7.4): 2.52564
• Log P: 2.52564
• Molar Refractivity: 138.082 cm^3
• Polarizability: 56.189983 Å^3
• Polar Surface Area: 103.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds