10-[4-(2H-1,3-benzodioxol-5-ylmethyl)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: 217507
• Molecular Formular: C31H24N4O4
• Molecular Mass: 516.54666
• Monoisotopic Mass: 516.17975527
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(Cc2cc4c(OCO4)cc2)CC1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H24N4O4/c36-30-22-7-2-1-6-21(22)28-29-23(20-5-3-4-8-25(20)35(29)30)16-24(32-28)31(37)34-13-11-33(12-14-34)17-19-9-10-26-27(15-19)39-18-38-26/h1-10,15-16H,11-14,17-18H2
• InChIKey: IRNVBXZPRXYYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(2H-1,3-benzodioxol-5-ylmethyl)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-(2H-1,3-benzodioxol-5-ylmethyl)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: 164273417
• PubChem CID: 16407520

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.354749
• LogD (pH = 7.4): 3.9681308
• Log P: 3.9856956
• Molar Refractivity: 144.8917 cm^3
• Polarizability: 59.198334 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds