(8S)-2,2-dimethyl-6-[(E)-[(3-nitrophenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 200866
• Molecular Formular: C23H21N5O4
• Molecular Mass: 431.44394
• Monoisotopic Mass: 431.15935418
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1cc([N+](=O)[O-])ccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(/N=C/c2cccc(c2)[N+](=O)[O-])CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C23H21N5O4/c1-23(2)21-17(16-8-3-4-9-18(16)25-21)11-19-22(30)26(13-20(29)27(19)23)24-12-14-6-5-7-15(10-14)28(31)32/h3-10,12,19,25H,11,13H2,1-2H3/b24-12+/t19-/m0/s1
• InChIKey: VEQKGCHNBDSMDN-OGBFJMLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-[(E)-[(3-nitrophenyl)methylidene]amino]-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)-2,2-dimethyl-6-[(E)-[(3-nitrophenyl)methylidene]amino]-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: 164256776
• PubChem CID: 9620059

CALCULATED PROPERTIES

• Acid pKa: 15.111932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7845562
• LogD (pH = 7.4): 2.784575
• Log P: 2.7845752
• Molar Refractivity: 118.616 cm^3
• Polarizability: 45.23293 Å^3
• Polar Surface Area: 114.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds