3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

• ChemBase ID: 227505
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C26H27N5O2/c1-28-14-16-29(17-15-28)23(32)11-13-30-22-9-5-3-6-18(22)19-10-12-31-25(24(19)30)27-21-8-4-2-7-20(21)26(31)33/h2-9H,10-17H2,1H3
• InChIKey: KYLFKXRYNOYVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• IUPAC Traditional name: 3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

Database IDs

• PubChem SID: 164283415
• PubChem CID: 71754635

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7709635
• LogD (pH = 7.4): 2.1733215
• Log P: 2.3361437
• Molar Refractivity: 130.5771 cm^3
• Polarizability: 49.460506 Å^3
• Polar Surface Area: 61.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds