1,3-diethyl 2-{14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene}propanedioate

• ChemBase ID: 182850
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: N12C3(N=c4c1cc(=C(C(=O)OCC)C(=O)OCC)cc4)C(CC1=C2CCCC1)CCCC3
• Canonical SMILES: CCOC(=O)C(=c1ccc2=NC34N(c2c1)C1=C(CCCC1)CC4CCCC3)C(=O)OCC
• InChI: InChI=1S/C26H32N2O4/c1-3-31-24(29)23(25(30)32-4-2)18-12-13-20-22(16-18)28-21-11-6-5-9-17(21)15-19-10-7-8-14-26(19,28)27-20/h12-13,16,19H,3-11,14-15H2,1-2H3
• InChIKey: KWADPUSLUQDVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-17-ylidene}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-17-ylidene}propanedioate

Database IDs

• PubChem SID: 164238760
• PubChem CID: 3837608

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9499512
• LogD (pH = 7.4): 4.7282753
• Log P: 4.756959
• Molar Refractivity: 127.0772 cm^3
• Polarizability: 47.403 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds