10-[4-(2H-1,3-benzodioxol-5-ylmethyl)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: 217472
• Molecular Formular: C33H28N4O6
• Molecular Mass: 576.59862
• Monoisotopic Mass: 576.20088464
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(Cc2cc4c(OCO4)cc2)CC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H28N4O6/c1-40-26-10-8-21-28(31(26)41-2)33(39)37-24-6-4-3-5-20(24)22-16-23(34-29(21)30(22)37)32(38)36-13-11-35(12-14-36)17-19-7-9-25-27(15-19)43-18-42-25/h3-10,15-16H,11-14,17-18H2,1-2H3
• InChIKey: MSSOANJTNFRZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(2H-1,3-benzodioxol-5-ylmethyl)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-(2H-1,3-benzodioxol-5-ylmethyl)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: 164273382
• PubChem CID: 16407498

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.0392153
• LogD (pH = 7.4): 3.6527784
• Log P: 3.6703532
• Molar Refractivity: 157.8181 cm^3
• Polarizability: 64.199394 Å^3
• Polar Surface Area: 95.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds