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

• ChemBase ID: 195851
• Molecular Formular: C26H28N4O5
• Molecular Mass: 476.52432
• Monoisotopic Mass: 476.20597002
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC(C)C)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: CC(OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H28N4O5/c1-16(2)35-12-6-11-28-15-23(31)29-22(26(28)32)14-20-19-9-3-4-10-21(19)27-24(20)25(29)17-7-5-8-18(13-17)30(33)34/h3-5,7-10,13,16,22,25,27H,6,11-12,14-15H2,1-2H3/t22-,25?/m0/s1
• InChIKey: IXEHLVFPWLHLSR-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-nitrophenyl)-6-[3-(propan-2-yloxy)propyl]-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-isopropoxypropyl)-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: 164251761
• PubChem CID: 16398669

CALCULATED PROPERTIES

• Acid pKa: 15.169917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7424583
• LogD (pH = 7.4): 2.7424583
• Log P: 2.7424583
• Molar Refractivity: 130.7157 cm^3
• Polarizability: 50.726444 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds