10-[4-(2-hydroxyethyl)piperazine-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: 217326
• Molecular Formular: C25H22N4O3
• Molecular Mass: 426.46718
• Monoisotopic Mass: 426.16919058
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(CC1)CCO)cccc3
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C25H22N4O3/c30-14-13-27-9-11-28(12-10-27)25(32)20-15-19-16-5-3-4-8-21(16)29-23(19)22(26-20)17-6-1-2-7-18(17)24(29)31/h1-8,15,30H,9-14H2
• InChIKey: JPWASFOUHJISGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(2-hydroxyethyl)piperazine-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-(2-hydroxyethyl)piperazine-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: 164273236
• PubChem CID: 16407389

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89574945
• LogD (pH = 7.4): 1.8948944
• Log P: 1.947887
• Molar Refractivity: 120.8045 cm^3
• Polarizability: 49.611687 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds