5-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy}-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: 217264
• Molecular Formular: C30H23ClN4O3
• Molecular Mass: 522.98162
• Monoisotopic Mass: 522.1458683
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)N1CCN(c2cc(Cl)ccc2)CC1)ccn4)cccc3
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C30H23ClN4O3/c31-19-4-3-5-20(16-19)33-12-14-34(15-13-33)27(36)18-38-21-8-9-26-25(17-21)23-10-11-32-28-22-6-1-2-7-24(22)30(37)35(26)29(23)28/h1-11,16-17H,12-15,18H2
• InChIKey: ARAGUBVEFNMYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy}-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: 5-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy}-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: 164273174
• PubChem CID: 16407352

CALCULATED PROPERTIES

• Acid pKa: 16.562805
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4071274
• LogD (pH = 7.4): 4.409996
• Log P: 4.4100327
• Molar Refractivity: 145.4791 cm^3
• Polarizability: 59.0803 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds