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

• ChemBase ID: 197592
• Molecular Formular: C31H39N5O4
• Molecular Mass: 545.67246
• Monoisotopic Mass: 545.30020475
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(CCCC)CCCC)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: CCCCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2)CCCC
• InChI: InChI=1S/C31H39N5O4/c1-3-5-15-33(16-6-4-2)17-10-18-34-21-28(37)35-27(31(34)38)20-25-24-13-7-8-14-26(24)32-29(25)30(35)22-11-9-12-23(19-22)36(39)40/h7-9,11-14,19,27,30,32H,3-6,10,15-18,20-21H2,1-2H3/t27-,30?/m0/s1
• InChIKey: COAOCXQICIJTEL-CEBUJLNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-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-(3-nitrophenyl)-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: 164253502
• PubChem CID: 16399000

CALCULATED PROPERTIES

• Acid pKa: 15.169924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2000614
• LogD (pH = 7.4): 1.838249
• Log P: 4.682493
• Molar Refractivity: 156.2711 cm^3
• Polarizability: 60.76129 Å^3
• Polar Surface Area: 105.47 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds