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

• ChemBase ID: 206103
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: N12[C@@H](C(=O)N(CC2=O)CCCOC)Cc2c(C1c1ccc([N+](=O)[O-])cc1)[nH]c1c2cccc1
• Canonical SMILES: COCCCN1CC(=O)N2[C@@H](C1=O)Cc1c(C2c2ccc(cc2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O5/c1-33-12-4-11-26-14-21(29)27-20(24(26)30)13-18-17-5-2-3-6-19(17)25-22(18)23(27)15-7-9-16(10-8-15)28(31)32/h2-3,5-10,20,23,25H,4,11-14H2,1H3/t20-,23?/m1/s1
• InChIKey: IBCJLCGHCBIGCU-PPUHSXQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-(3-methoxypropyl)-2-(4-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: (8R)-6-(3-methoxypropyl)-2-(4-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: 164262013
• PubChem CID: 16401526

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9690753
• LogD (pH = 7.4): 1.9690753
• Log P: 1.9690753
• Molar Refractivity: 121.5483 cm^3
• Polarizability: 47.04962 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds