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

• ChemBase ID: 192169
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: N12C(=O)N(C(=O)[C@@H]2Cc2c(C1(C)C)[nH]c1c2cccc1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C25H27N3O4/c1-25(2)22-17(16-7-5-6-8-18(16)26-22)14-19-23(29)27(24(30)28(19)25)12-11-15-9-10-20(31-3)21(13-15)32-4/h5-10,13,19,26H,11-12,14H2,1-4H3/t19-/m0/s1
• InChIKey: IZMSTUUJTMUYMQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-[2-(3,4-dimethoxyphenyl)ethyl]-10,10-dimethyl-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-[2-(3,4-dimethoxyphenyl)ethyl]-10,10-dimethyl-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: 164248079
• PubChem CID: 1776308

CALCULATED PROPERTIES

• Acid pKa: 14.686486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3871562
• LogD (pH = 7.4): 3.3871562
• Log P: 3.3871562
• Molar Refractivity: 120.822 cm^3
• Polarizability: 47.685387 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds