10-[4-(2,3-dimethylphenyl)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: 216981
• Molecular Formular: C31H26N4O2
• Molecular Mass: 486.56374
• Monoisotopic Mass: 486.20557609
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C31H26N4O2/c1-19-8-7-13-26(20(19)2)33-14-16-34(17-15-33)31(37)25-18-24-21-9-5-6-12-27(21)35-29(24)28(32-25)22-10-3-4-11-23(22)30(35)36/h3-13,18H,14-17H2,1-2H3
• InChIKey: CCHYMVQTNYJHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)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: 164272891
• PubChem CID: 16407129

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5476375
• LogD (pH = 7.4): 5.555846
• Log P: 5.555952
• Molar Refractivity: 145.0931 cm^3
• Polarizability: 58.110928 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds