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

• ChemBase ID: 204104
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CC1)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CC1
• InChI: InChI=1S/C26H27N3O4/c1-3-33-21-11-8-15(12-22(21)32-2)25-24-18(17-6-4-5-7-19(17)27-24)13-20-26(31)28(16-9-10-16)14-23(30)29(20)25/h4-8,11-12,16,20,25,27H,3,9-10,13-14H2,1-2H3/t20-,25?/m0/s1
• InChIKey: BENGHDNIFQVXNW-JINQPTGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopropyl-2-(4-ethoxy-3-methoxyphenyl)-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)-6-cyclopropyl-2-(4-ethoxy-3-methoxyphenyl)-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: 164260014
• PubChem CID: 16401055

CALCULATED PROPERTIES

• Acid pKa: 15.169901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5231369
• LogD (pH = 7.4): 2.5231369
• Log P: 2.5231369
• Molar Refractivity: 123.2009 cm^3
• Polarizability: 48.794598 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds