10-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-16,17-dimethoxy-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: 216811
• Molecular Formular: C33H30N4O4
• Molecular Mass: 546.6157
• Monoisotopic Mass: 546.22670546
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C33H30N4O4/c1-19-8-7-11-25(20(19)2)35-14-16-36(17-15-35)32(38)24-18-23-21-9-5-6-10-26(21)37-30(23)29(34-24)22-12-13-27(40-3)31(41-4)28(22)33(37)39/h5-13,18H,14-17H2,1-4H3
• InChIKey: XRMNYTXEPAIZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-16,17-dimethoxy-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]-16,17-dimethoxy-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: 164272721
• PubChem CID: 16407008

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.232295
• LogD (pH = 7.4): 5.240504
• Log P: 5.2406096
• Molar Refractivity: 158.0195 cm^3
• Polarizability: 63.079243 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds