(8S)-6-(3-methoxypropyl)-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: 196075
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O5/c1-33-11-5-10-26-14-21(29)27-20(24(26)30)13-18-17-8-2-3-9-19(17)25-22(18)23(27)15-6-4-7-16(12-15)28(31)32/h2-4,6-9,12,20,23,25H,5,10-11,13-14H2,1H3/t20-,23?/m0/s1
• InChIKey: LFKRBQJSPBHLHO-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-methoxypropyl)-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-methoxypropyl)-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: 164251985
• PubChem CID: 16398713

CALCULATED PROPERTIES

• Acid pKa: 15.169917
• 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: 47.049683 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds