(2S)-9-(2-ethoxy-3-methoxyphenyl)-4-(2-hydroxyethyl)-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: 210784
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCO)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OCC)OC)cccc3
• InChI: InChI=1S/C26H29N3O5/c1-4-34-23-16(9-7-11-20(23)33-3)18-14-29-21(31)15-28(12-13-30)25(32)26(29,2)24-22(18)17-8-5-6-10-19(17)27-24/h5-11,18,27,30H,4,12-15H2,1-3H3/t18?,26-/m0/s1
• InChIKey: DMOFDNGZXFOIKQ-IHZSNKTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-4-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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: 164266694
• PubChem CID: 16403488

CALCULATED PROPERTIES

• Acid pKa: 14.817336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5147728
• LogD (pH = 7.4): 1.5147728
• Log P: 1.5147728
• Molar Refractivity: 127.2791 cm^3
• Polarizability: 50.14627 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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