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

• ChemBase ID: 197484
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: N12[C@H](C(=O)N(CC2=O)CCC(C)C)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCC(C)C
• InChI: InChI=1S/C26H29N3O3/c1-16(2)12-13-28-15-23(30)29-22(26(28)31)14-20-19-6-4-5-7-21(19)27-24(20)25(29)17-8-10-18(32-3)11-9-17/h4-11,16,22,25,27H,12-15H2,1-3H3/t22-,25?/m0/s1
• InChIKey: UASRKLJYYNKBMR-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-methoxyphenyl)-6-(3-methylbutyl)-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-methoxyphenyl)-6-(3-methylbutyl)-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: 164253394
• PubChem CID: 16398976

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4693537
• LogD (pH = 7.4): 3.4693537
• Log P: 3.4693537
• Molar Refractivity: 123.2001 cm^3
• Polarizability: 48.855076 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds