(8S)-2-(4-ethoxy-3-methoxyphenyl)-6-(2-methoxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 205824
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCOC)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OCC)[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O5/c1-4-34-21-10-9-16(13-22(21)33-3)25-24-18(17-7-5-6-8-19(17)27-24)14-20-26(31)28(11-12-32-2)15-23(30)29(20)25/h5-10,13,20,25,27H,4,11-12,14-15H2,1-3H3/t20-,25?/m0/s1
• InChIKey: FLRDRNNFJKCFBH-JINQPTGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-(2-methoxyethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-(2-methoxyethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164261734
• PubChem CID: 16401458

CALCULATED PROPERTIES

• Acid pKa: 15.169905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0105968
• LogD (pH = 7.4): 2.0105968
• Log P: 2.0105968
• Molar Refractivity: 127.0332 cm^3
• Polarizability: 50.217587 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds