2-[12-(propan-2-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl]acetamide

• ChemBase ID: 209117
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: n12c3c(c4c1ccc(c4)C(C)C)CCCC3N(CC(=O)N)CC2
• Canonical SMILES: NC(=O)CN1CCn2c3C1CCCc3c1c2ccc(c1)C(C)C
• InChI: InChI=1S/C19H25N3O/c1-12(2)13-6-7-16-15(10-13)14-4-3-5-17-19(14)22(16)9-8-21(17)11-18(20)23/h6-7,10,12,17H,3-5,8-9,11H2,1-2H3,(H2,20,23)
• InChIKey: JXOSDCFONVKSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[12-(propan-2-yl)-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl]acetamide
• IUPAC Traditional name: 2-{12-isopropyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}acetamide

Database IDs

• PubChem SID: 164265027
• PubChem CID: 4835169

CALCULATED PROPERTIES

• Acid pKa: 16.248775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6167145
• LogD (pH = 7.4): 2.8856244
• Log P: 2.8903995
• Molar Refractivity: 92.7718 cm^3
• Polarizability: 36.8509 Å^3
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds