(8S)-2,2-dimethyl-6-[(E)-[(5-methylfuran-2-yl)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: 197743
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1oc(cc1)C)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(/N=C/c2ccc(o2)C)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C22H22N4O3/c1-13-8-9-14(29-13)11-23-25-12-19(27)26-18(21(25)28)10-16-15-6-4-5-7-17(15)24-20(16)22(26,2)3/h4-9,11,18,24H,10,12H2,1-3H3/b23-11+/t18-/m0/s1
• InChIKey: HAKSUYITDNRWNB-RIDKEVFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-[(E)-[(5-methylfuran-2-yl)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)-[(5-methylfuran-2-yl)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: 164253653
• PubChem CID: 9560444

CALCULATED PROPERTIES

• Acid pKa: 15.110882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1043983
• LogD (pH = 7.4): 2.104399
• Log P: 2.104399
• Molar Refractivity: 108.8319 cm^3
• Polarizability: 42.002327 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds