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: 216793
• Molecular Formular: C24H20N4O2
• Molecular Mass: 396.4412
• Monoisotopic Mass: 396.1586259
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(CC1)C)cccc3
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C24H20N4O2/c1-26-10-12-27(13-11-26)24(30)19-14-18-15-6-4-5-9-20(15)28-22(18)21(25-19)16-7-2-3-8-17(16)23(28)29/h2-9,14H,10-13H2,1H3
• InChIKey: RWOQRUQWCARUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164272703
• PubChem CID: 8016355

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4370644
• LogD (pH = 7.4): 2.563087
• Log P: 2.637989
• Molar Refractivity: 114.5122 cm^3
• Polarizability: 47.190945 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds