N-(2H-1,3-benzodioxol-5-ylmethyl)-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: 227515
• Molecular Formular: C29H24N4O4
• Molecular Mass: 492.52526
• Monoisotopic Mass: 492.17975527
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H24N4O4/c34-26(30-16-18-9-10-24-25(15-18)37-17-36-24)12-14-32-23-8-4-2-5-19(23)20-11-13-33-28(27(20)32)31-22-7-3-1-6-21(22)29(33)35/h1-10,15H,11-14,16-17H2,(H,30,34)
• InChIKey: AZYCSFUTJVCWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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: 164283425
• PubChem CID: 71754645

CALCULATED PROPERTIES

• Acid pKa: 14.900865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6128793
• LogD (pH = 7.4): 3.6130526
• Log P: 3.6130548
• Molar Refractivity: 140.0098 cm^3
• Polarizability: 53.344345 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds