N-[(3-methoxyphenyl)methyl]-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: 216842
• Molecular Formular: C29H23N3O4
• Molecular Mass: 477.51062
• Monoisotopic Mass: 477.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1cc(OC)ccc1)C)ccn4)cccc3
• Canonical SMILES: COc1cccc(c1)CNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C29H23N3O4/c1-17(28(33)31-16-18-6-5-7-19(14-18)35-2)36-20-10-11-25-24(15-20)22-12-13-30-26-21-8-3-4-9-23(21)29(34)32(25)27(22)26/h3-15,17H,16H2,1-2H3,(H,31,33)
• InChIKey: FWGKQDAMRQZHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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: 164272752
• PubChem CID: 16407030

CALCULATED PROPERTIES

• Acid pKa: 13.944655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.976804
• LogD (pH = 7.4): 3.9796023
• Log P: 3.9796383
• Molar Refractivity: 134.7987 cm^3
• Polarizability: 55.67648 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds