(8S)-6-[3-(dibutylamino)propyl]-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: 198326
• Molecular Formular: C34H46N4O2
• Molecular Mass: 542.75464
• Monoisotopic Mass: 542.36207673
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCN(CCCC)CCCC)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: CCCCN(CCCC)CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C34H46N4O2/c1-5-7-18-36(19-8-6-2)20-11-21-37-23-31(39)38-30(34(37)40)22-28-27-12-9-10-13-29(27)35-32(28)33(38)26-16-14-25(15-17-26)24(3)4/h9-10,12-17,24,30,33,35H,5-8,11,18-23H2,1-4H3/t30-,33?/m0/s1
• InChIKey: HBKUIGBREOGUIE-JKNLKRECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(dibutylamino)propyl]-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)-6-[3-(dibutylamino)propyl]-2-(4-isopropylphenyl)-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: 164254236
• PubChem CID: 16399157

CALCULATED PROPERTIES

• Acid pKa: 15.169952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5050864
• LogD (pH = 7.4): 3.143274
• Log P: 5.9875183
• Molar Refractivity: 163.1372 cm^3
• Polarizability: 64.40511 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds