(8R)-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: 196910
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1ccncc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccncc2)CC(=O)N2[C@@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N5O2/c26-19-12-25(22-10-13-5-7-21-8-6-13)20(27)18-9-15-14-3-1-2-4-16(14)23-17(15)11-24(18)19/h1-8,10,18,23H,9,11-12H2/b22-10+/t18-/m1/s1
• InChIKey: CEPTVMAHOYOPEI-WVCJYUAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-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: (8R)-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: 164252820
• PubChem CID: 9560436

CALCULATED PROPERTIES

• Acid pKa: 15.228611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90842783
• LogD (pH = 7.4): 0.92949
• Log P: 0.92976683
• Molar Refractivity: 100.0774 cm^3
• Polarizability: 38.784996 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