10-(4-benzylpiperazine-1-carbonyl)-16,17-dimethoxy-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: 217439
• Molecular Formular: C32H28N4O4
• Molecular Mass: 532.58912
• Monoisotopic Mass: 532.2110554
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(Cc2ccccc2)CC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C32H28N4O4/c1-39-26-13-12-22-27(30(26)40-2)32(38)36-25-11-7-6-10-21(25)23-18-24(33-28(22)29(23)36)31(37)35-16-14-34(15-17-35)19-20-8-4-3-5-9-20/h3-13,18H,14-17,19H2,1-2H3
• InChIKey: RGOLQSXSXLSPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(4-benzylpiperazine-1-carbonyl)-16,17-dimethoxy-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)-16,17-dimethoxy-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: 164273349
• PubChem CID: 16407475

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7583349
• LogD (pH = 7.4): 3.9559674
• Log P: 4.0471196
• Molar Refractivity: 152.0512 cm^3
• Polarizability: 61.788464 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds