N-[2-(3,4-dimethoxyphenyl)ethyl]-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: 227840
• Molecular Formular: C31H30N4O4
• Molecular Mass: 522.5943
• Monoisotopic Mass: 522.22670546
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCn2c3ccccc3c3c2c2nc4ccccc4c(=O)n2CC3)ccc1OC
• InChI: InChI=1S/C31H30N4O4/c1-38-26-12-11-20(19-27(26)39-2)13-16-32-28(36)15-18-34-25-10-6-4-7-21(25)22-14-17-35-30(29(22)34)33-24-9-5-3-8-23(24)31(35)37/h3-12,19H,13-18H2,1-2H3,(H,32,36)
• InChIKey: LTMZMFOSQNACFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164283750
• PubChem CID: 71754959

CALCULATED PROPERTIES

• Acid pKa: 15.2344885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9629645
• LogD (pH = 7.4): 3.9631379
• Log P: 3.96314
• Molar Refractivity: 151.9243 cm^3
• Polarizability: 57.763817 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds