(8S)-6-[(E)-{[4-(dimethylamino)phenyl]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: 199095
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1ccc(N(C)C)cc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccc(cc2)N(C)C)CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N5O2/c1-26(2)16-9-7-15(8-10-16)12-24-28-14-22(29)27-13-20-18(11-21(27)23(28)30)17-5-3-4-6-19(17)25-20/h3-10,12,21,25H,11,13-14H2,1-2H3/b24-12+/t21-/m0/s1
• InChIKey: CKMKXQLJADMSOB-BZLIYVJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-{[4-(dimethylamino)phenyl]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)-6-[(E)-{[4-(dimethylamino)phenyl]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: 164255005
• PubChem CID: 9560478

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.228618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5776693
• LogD (pH = 7.4): 2.2353568
• Log P: 2.2554832
• Molar Refractivity: 116.6629 cm^3
• Polarizability: 44.50769 Å^3
• Polar Surface Area: 72.01 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds