methyl 2-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}acetate

• ChemBase ID: 190014
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC(=O)OC)CC2
• Canonical SMILES: COC(=O)CN1CCn2c3C1CCCc3c1c2ccc(c1)C
• InChI: InChI=1S/C18H22N2O2/c1-12-6-7-15-14(10-12)13-4-3-5-16-18(13)20(15)9-8-19(16)11-17(21)22-2/h6-7,10,16H,3-5,8-9,11H2,1-2H3
• InChIKey: ATXAGVGSBJTQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245924
• PubChem CID: 3743044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9081533
• LogD (pH = 7.4): 3.1083922
• Log P: 3.1116486
• Molar Refractivity: 86.5691 cm^3
• Polarizability: 34.55147 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds