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

• ChemBase ID: 181368
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: C1(=O)N2C(c3c(C[C@H]2C(=O)N1CCC)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCCN1C(=O)[C@H]2N(C1=O)C(c1ccc(c(c1)OC)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C24H25N3O4/c1-4-11-26-23(28)18-13-16-15-7-5-6-8-17(15)25-21(16)22(27(18)24(26)29)14-9-10-19(30-2)20(12-14)31-3/h5-10,12,18,22,25H,4,11,13H2,1-3H3/t18-,22?/m0/s1
• InChIKey: SEJAVZDVCDAINV-HXBUSHRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10-(3,4-dimethoxyphenyl)-13-propyl-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)-10-(3,4-dimethoxyphenyl)-13-propyl-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: 164237278
• PubChem CID: 16395187

CALCULATED PROPERTIES

• Acid pKa: 14.666058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3404408
• LogD (pH = 7.4): 3.3404408
• Log P: 3.3404408
• Molar Refractivity: 115.9528 cm^3
• Polarizability: 45.84003 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