(8S)-6-[2-(morpholin-4-yl)ethyl]-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: 206474
• Molecular Formular: C26H27N5O5
• Molecular Mass: 489.52308
• Monoisotopic Mass: 489.20121899
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCN1CCOCC1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1CN(CCN2CCOCC2)C(=O)[C@H]2N1C(c1cccc(c1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N5O5/c32-23-16-29(9-8-28-10-12-36-13-11-28)26(33)22-15-20-19-6-1-2-7-21(19)27-24(20)25(30(22)23)17-4-3-5-18(14-17)31(34)35/h1-7,14,22,25,27H,8-13,15-16H2/t22-,25?/m0/s1
• InChIKey: GSTDEDRWMOUOQO-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(morpholin-4-yl)ethyl]-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-[2-(morpholin-4-yl)ethyl]-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: 164262384
• PubChem CID: 16401612

CALCULATED PROPERTIES

• Acid pKa: 15.169914
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2929059
• LogD (pH = 7.4): 1.74593
• Log P: 1.7562351
• Molar Refractivity: 132.733 cm^3
• Polarizability: 51.531246 Å^3
• Polar Surface Area: 114.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds