10-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 217240
• Molecular Formular: C32H26N4O2
• Molecular Mass: 498.57444
• Monoisotopic Mass: 498.20557609
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(CC1)C/C=C/c1ccccc1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C32H26N4O2/c37-31-25-14-5-4-13-24(25)29-30-26(23-12-6-7-15-28(23)36(30)31)21-27(33-29)32(38)35-19-17-34(18-20-35)16-8-11-22-9-2-1-3-10-22/h1-15,21H,16-20H2/b11-8+
• InChIKey: ISKOQFXSECZSKS-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-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-nonaen-19-one
• IUPAC Traditional name: 10-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-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-nonaen-19-one

Database IDs

• PubChem SID: 164273150
• PubChem CID: 16407335

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1330876
• LogD (pH = 7.4): 4.9411707
• Log P: 4.972378
• Molar Refractivity: 149.4434 cm^3
• Polarizability: 60.372845 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds