ethyl 4-{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: 216821
• Molecular Formular: C26H22N4O4
• Molecular Mass: 454.47728
• Monoisotopic Mass: 454.1641052
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(C(=O)OCC)CC1)cccc3
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C26H22N4O4/c1-2-34-26(33)29-13-11-28(12-14-29)25(32)20-15-19-16-7-5-6-10-21(16)30-23(19)22(27-20)17-8-3-4-9-18(17)24(30)31/h3-10,15H,2,11-14H2,1H3
• InChIKey: DFHBGRXWIPLDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{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-{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: 164272731
• PubChem CID: 16407015

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8409824
• LogD (pH = 7.4): 2.8409824
• Log P: 2.8409824
• Molar Refractivity: 125.1556 cm^3
• Polarizability: 51.17022 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds