N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({19-oxo-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-5-yl}oxy)propanamide

• ChemBase ID: 217557
• Molecular Formular: C29H21N3O5
• Molecular Mass: 491.49414
• Monoisotopic Mass: 491.14812079
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1cc2c(OCO2)cc1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCc1ccc2c(c1)OCO2)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C29H21N3O5/c1-16(28(33)31-14-17-6-9-24-25(12-17)36-15-35-24)37-18-7-8-23-22(13-18)20-10-11-30-26-19-4-2-3-5-21(19)29(34)32(23)27(20)26/h2-13,16H,14-15H2,1H3,(H,31,33)
• InChIKey: DUVFAELAGKYFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({19-oxo-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-5-yl}oxy)propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({19-oxo-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-5-yl}oxy)propanamide

Database IDs

• PubChem SID: 164273467
• PubChem CID: 16407559

CALCULATED PROPERTIES

• Acid pKa: 13.70795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7577088
• LogD (pH = 7.4): 3.760507
• Log P: 3.760543
• Molar Refractivity: 134.1024 cm^3
• Polarizability: 55.580017 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds