10-(4-phenylpiperazine-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: 216991
• Molecular Formular: C29H22N4O2
• Molecular Mass: 458.51058
• Monoisotopic Mass: 458.17427596
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(CC1)c1ccccc1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H22N4O2/c34-28-22-12-5-4-11-21(22)26-27-23(20-10-6-7-13-25(20)33(27)28)18-24(30-26)29(35)32-16-14-31(15-17-32)19-8-2-1-3-9-19/h1-13,18H,14-17H2
• InChIKey: VSYLORYQTHIQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(4-phenylpiperazine-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-phenylpiperazine-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: 164272901
• PubChem CID: 16407138

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5254793
• LogD (pH = 7.4): 4.529063
• Log P: 4.529109
• Molar Refractivity: 135.0107 cm^3
• Polarizability: 54.57934 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