(2S)-9-(2-ethoxy-3-methoxyphenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 210198
• Molecular Formular: C29H29N3O5
• Molecular Mass: 499.55766
• Monoisotopic Mass: 499.21072104
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1occc1)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccco1
• InChI: InChI=1S/C29H29N3O5/c1-4-36-26-19(11-7-13-23(26)35-3)21-16-32-24(33)17-31(15-18-9-8-14-37-18)28(34)29(32,2)27-25(21)20-10-5-6-12-22(20)30-27/h5-14,21,30H,4,15-17H2,1-3H3/t21?,29-/m0/s1
• InChIKey: CIDBBEOMGJZMEM-TXMUIZFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164266108
• PubChem CID: 16403177

CALCULATED PROPERTIES

• Acid pKa: 14.90111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9895945
• LogD (pH = 7.4): 2.9895945
• Log P: 2.9895945
• Molar Refractivity: 137.9903 cm^3
• Polarizability: 54.13951 Å^3
• Polar Surface Area: 88.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds