N-(2H-1,3-benzodioxol-5-yl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

• ChemBase ID: 228174
• Molecular Formular: C28H22N4O4
• Molecular Mass: 478.49868
• Monoisotopic Mass: 478.1641052
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C28H22N4O4/c33-25(29-17-9-10-23-24(15-17)36-16-35-23)12-14-31-22-8-4-2-5-18(22)19-11-13-32-27(26(19)31)30-21-7-3-1-6-20(21)28(32)34/h1-10,15H,11-14,16H2,(H,29,33)
• InChIKey: XCJZKDRBURWYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

Database IDs

• PubChem SID: 164284084
• PubChem CID: 71755290

CALCULATED PROPERTIES

• Acid pKa: 14.147632
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9059746
• LogD (pH = 7.4): 3.9061477
• Log P: 3.90615
• Molar Refractivity: 136.9556 cm^3
• Polarizability: 51.49406 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds