methyl 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylate

• ChemBase ID: 198363
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C
• InChI: InChI=1S/C18H20N2O2/c1-16(2)17(3)9-10-18(16,15(21)22-4)14-13(17)19-11-7-5-6-8-12(11)20-14/h5-8H,9-10H2,1-4H3
• InChIKey: GQQWPMJGKMNESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254273
• PubChem CID: 2948349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7135165
• LogD (pH = 7.4): 3.7135239
• Log P: 3.7135239
• Molar Refractivity: 81.3428 cm^3
• Polarizability: 33.779293 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds