10-methyl-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(20),3,5,7,13,16,18-heptaene

• ChemBase ID: 126769
• Molecular Formular: C19H18N2
• Molecular Mass: 274.35962
• Monoisotopic Mass: 274.14699859
• SMILES: c12c3[nH]cc1CC1C(c2ccc3)c2ccccc2CN1C
• Canonical SMILES: CN1Cc2ccccc2C2C1Cc1c[nH]c3c1c2ccc3
• InChI: InChI=1S/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3
• InChIKey: WRNKIDLXXXIELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-10,15-diazapentacyclo[11.6.1.0^2,^1^1.0^3,^8.0^1^6,^2^0]icosa-1(20),3,5,7,13,16,18-heptaene
• IUPAC Traditional name: 10-methyl-10,15-diazapentacyclo[11.6.1.0^2,^1^1.0^3,^8.0^1^6,^2^0]icosa-1(20),3,5,7,13,16,18-heptaene
• Synonyms: CY-208,243

Database IDs

• CAS Number: 100999-26-6
• PubChem SID: 162221097
• PubChem CID: 58144; 4018514
• Wikipedia Title: CY-208,243

CALCULATED PROPERTIES

• Acid pKa: 17.204754
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8026759
• LogD (pH = 7.4): 2.5590167
• Log P: 3.6517255
• Molar Refractivity: 86.5432 cm^3
• Polarizability: 34.36849 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true