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

• ChemBase ID: 201650
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1ccncc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(/N=C/c2ccncc2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C22H21N5O2/c1-22(2)20-16(15-5-3-4-6-17(15)25-20)11-18-21(29)26(13-19(28)27(18)22)24-12-14-7-9-23-10-8-14/h3-10,12,18,25H,11,13H2,1-2H3/b24-12+/t18-/m0/s1
• InChIKey: DPNHUTYZFVDCFX-AMAFCZHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-[(E)-(pyridin-4-ylmethylidene)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)-(pyridin-4-ylmethylidene)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: 164257560
• PubChem CID: 9560504

CALCULATED PROPERTIES

• Acid pKa: 15.111931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6055721
• LogD (pH = 7.4): 1.6266415
• Log P: 1.6269186
• Molar Refractivity: 109.1344 cm^3
• Polarizability: 42.468277 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds