6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylic acid

• ChemBase ID: 195452
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cc(c(c1)C)C)C(=O)O
• Canonical SMILES: Cc1cc2nc3c(nc2cc1C)C1(C(C3(CC1)C(=O)O)(C)C)C
• InChI: InChI=1S/C19H22N2O2/c1-10-8-12-13(9-11(10)2)21-15-14(20-12)18(5)6-7-19(15,16(22)23)17(18,3)4/h8-9H,6-7H2,1-5H3,(H,22,23)
• InChIKey: OVYNUABZJBLWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylic acid
• IUPAC Traditional name: 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylic acid

Database IDs

• PubChem SID: 164251362
• PubChem CID: 2948211

CALCULATED PROPERTIES

• Acid pKa: 4.2249293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2982621
• LogD (pH = 7.4): 1.5773739
• Log P: 4.594473
• Molar Refractivity: 86.6561 cm^3
• Polarizability: 35.204357 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds