(8S)-6-[3-(1H-imidazol-1-yl)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: 195931
• Molecular Formular: C26H24N6O4
• Molecular Mass: 484.50656
• Monoisotopic Mass: 484.18590328
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCn1cncc1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1CN(CCCn2ccnc2)C(=O)[C@H]2N1C(c1cccc(c1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C26H24N6O4/c33-23-15-30(11-4-10-29-12-9-27-16-29)26(34)22-14-20-19-7-1-2-8-21(19)28-24(20)25(31(22)23)17-5-3-6-18(13-17)32(35)36/h1-3,5-9,12-13,16,22,25,28H,4,10-11,14-15H2/t22-,25?/m0/s1
• InChIKey: TZWXERXTGQRKCD-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(1H-imidazol-1-yl)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-(imidazol-1-yl)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: 164251841
• PubChem CID: 16398684

CALCULATED PROPERTIES

• Acid pKa: 15.169917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3901417
• LogD (pH = 7.4): 1.8543125
• Log P: 1.9229777
• Molar Refractivity: 132.4453 cm^3
• Polarizability: 50.92118 Å^3
• Polar Surface Area: 120.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds