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

• ChemBase ID: 196994
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCCC)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N3O2/c1-4-5-8-15-30-17-25(32)31-24(28(30)33)16-22-21-9-6-7-10-23(21)29-26(22)27(31)20-13-11-19(12-14-20)18(2)3/h6-7,9-14,18,24,27,29H,4-5,8,15-17H2,1-3H3/t24-,27?/m0/s1
• InChIKey: KGDQUXCNFWNAFW-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-pentyl-2-[4-(propan-2-yl)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)-2-(4-isopropylphenyl)-6-pentyl-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: 164252904
• PubChem CID: 16398887

CALCULATED PROPERTIES

• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 15.169946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.029584
• LogD (pH = 7.4): 5.0295835
• Log P: 5.029584
• Molar Refractivity: 130.9801 cm^3
• Polarizability: 51.808914 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds