(15S)-13-propyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 180756
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: C1(=O)N2C(c3c(C[C@H]2C(=O)N1CCC)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCN1C(=O)[C@H]2N(C1=O)C(c1cc(OC)c(c(c1)OC)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C25H27N3O5/c1-5-10-27-24(29)18-13-16-15-8-6-7-9-17(15)26-21(16)22(28(18)25(27)30)14-11-19(31-2)23(33-4)20(12-14)32-3/h6-9,11-12,18,22,26H,5,10,13H2,1-4H3/t18-,22?/m0/s1
• InChIKey: ZSPNWGCIXHPEGD-HXBUSHRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-propyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-propyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164236666
• PubChem CID: 16395043

CALCULATED PROPERTIES

• Acid pKa: 14.666041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1827695
• LogD (pH = 7.4): 3.1827693
• Log P: 3.1827695
• Molar Refractivity: 122.416 cm^3
• Polarizability: 48.36296 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds