(8S)-2,2-dimethyl-6-[(E)-(pyridin-3-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: 201057
• 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/c1cnccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(/N=C/c2cccnc2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C22H21N5O2/c1-22(2)20-16(15-7-3-4-8-17(15)25-20)10-18-21(29)26(13-19(28)27(18)22)24-12-14-6-5-9-23-11-14/h3-9,11-12,18,25H,10,13H2,1-2H3/b24-12+/t18-/m0/s1
• InChIKey: OAVNYPICESTUHH-AMAFCZHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-[(E)-(pyridin-3-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-3-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: 164256967
• PubChem CID: 9560502

CALCULATED PROPERTIES

• Acid pKa: 15.11188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5989734
• LogD (pH = 7.4): 1.6265526
• Log P: 1.6269186
• Molar Refractivity: 109.1344 cm^3
• Polarizability: 42.469032 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