10-(4-ethylpiperazine-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: 217336
• Molecular Formular: C25H22N4O2
• Molecular Mass: 410.46778
• Monoisotopic Mass: 410.17427596
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(CC1)CC)cccc3
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C25H22N4O2/c1-2-27-11-13-28(14-12-27)25(31)20-15-19-16-7-5-6-10-21(16)29-23(19)22(26-20)17-8-3-4-9-18(17)24(29)30/h3-10,15H,2,11-14H2,1H3
• InChIKey: CRFOCNJGBPFDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(4-ethylpiperazine-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-ethylpiperazine-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: 164273246
• PubChem CID: 8016706

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5459515
• LogD (pH = 7.4): 2.8663373
• Log P: 2.994797
• Molar Refractivity: 119.2608 cm^3
• Polarizability: 49.037853 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds