10-(4-benzylpiperazine-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: 217362
• Molecular Formular: C30H24N4O2
• Molecular Mass: 472.53716
• Monoisotopic Mass: 472.18992603
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(Cc2ccccc2)CC1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H24N4O2/c35-29-23-12-5-4-11-22(23)27-28-24(21-10-6-7-13-26(21)34(28)29)18-25(31-27)30(36)33-16-14-32(15-17-33)19-20-8-2-1-3-9-20/h1-13,18H,14-17,19H2
• InChIKey: XXLOEJMZMJNTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(4-benzylpiperazine-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-benzylpiperazine-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: 164273272
• PubChem CID: 16407418

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0739453
• LogD (pH = 7.4): 4.2713637
• Log P: 4.362462
• Molar Refractivity: 139.1248 cm^3
• Polarizability: 56.829422 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds