N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

• ChemBase ID: 198972
• Molecular Formular: C27H29N5O5
• Molecular Mass: 503.54966
• Monoisotopic Mass: 503.21686905
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CC1OCCC1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cc3c(n(c2=N)CC2CCCO2)nc2n(c3=O)cccc2)ccc1OC
• InChI: InChI=1S/C27H29N5O5/c1-35-21-9-8-17(14-22(21)36-2)10-11-29-26(33)19-15-20-25(30-23-7-3-4-12-31(23)27(20)34)32(24(19)28)16-18-6-5-13-37-18/h3-4,7-9,12,14-15,18,28H,5-6,10-11,13,16H2,1-2H3,(H,29,33)
• InChIKey: DKONDWKMQBULON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

Database IDs

• PubChem SID: 164254882
• PubChem CID: 3559378

CALCULATED PROPERTIES

• Acid pKa: 15.089133
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.5392152
• LogD (pH = 7.4): 1.5473194
• Log P: 1.5474237
• Molar Refractivity: 160.0916 cm^3
• Polarizability: 52.208836 Å^3
• Polar Surface Area: 116.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds