3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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: 227645
• Molecular Formular: C25H25N5O2
• Molecular Mass: 427.4983
• Monoisotopic Mass: 427.20082507
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Cn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C25H25N5O2/c1-27-12-14-28(15-13-27)22(31)16-30-21-9-5-3-6-17(21)18-10-11-29-24(23(18)30)26-20-8-4-2-7-19(20)25(29)32/h2-9H,10-16H2,1H3
• InChIKey: MQUGPEXLWAOEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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: 164283555
• PubChem CID: 71754770

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.62621367
• LogD (pH = 7.4): 1.9641382
• Log P: 2.099131
• Molar Refractivity: 125.8777 cm^3
• Polarizability: 47.616634 Å^3
• Polar Surface Area: 61.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds