16,17-dimethoxy-10-(4-methylpiperazine-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: 217189
• Molecular Formular: C26H24N4O4
• Molecular Mass: 456.49316
• Monoisotopic Mass: 456.17975527
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(CC1)C)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C26H24N4O4/c1-28-10-12-29(13-11-28)25(31)18-14-17-15-6-4-5-7-19(15)30-23(17)22(27-18)16-8-9-20(33-2)24(34-3)21(16)26(30)32/h4-9,14H,10-13H2,1-3H3
• InChIKey: VXDCGCKJKFHDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-10-(4-methylpiperazine-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: 16,17-dimethoxy-10-(4-methylpiperazine-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: 164273099
• PubChem CID: 16407296

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1214433
• LogD (pH = 7.4): 2.247697
• Log P: 2.3226464
• Molar Refractivity: 127.4386 cm^3
• Polarizability: 52.163876 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds