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

• ChemBase ID: 196242
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCCC)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O2/c1-2-3-9-14-27-16-22(29)28-21(25(27)30)15-19-18-12-7-8-13-20(18)26-23(19)24(28)17-10-5-4-6-11-17/h4-8,10-13,21,24,26H,2-3,9,14-16H2,1H3/t21-,24?/m0/s1
• InChIKey: RAYDPGSBMODFLW-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-pentyl-2-phenyl-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-pentyl-2-phenyl-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: 164252152
• PubChem CID: 16398739

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7845745
• LogD (pH = 7.4): 3.7845745
• Log P: 3.7845745
• Molar Refractivity: 116.7893 cm^3
• Polarizability: 46.35392 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds