12-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),5,11,13,15-pentaen-8-ol

• ChemBase ID: 186619
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: n12c3c(c4c1c(ccc4)C)CCCC3=NCC(C2)O
• Canonical SMILES: OC1CN=C2c3n(C1)c1c(C)cccc1c3CCC2
• InChI: InChI=1S/C16H18N2O/c1-10-4-2-5-12-13-6-3-7-14-16(13)18(15(10)12)9-11(19)8-17-14/h2,4-5,11,19H,3,6-9H2,1H3
• InChIKey: HVIMFBMZKIGMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-6,10-diazatetracyclo[8.6.1.0^5,^1^7.0^1^1,^1^6]heptadeca-1(17),5,11,13,15-pentaen-8-ol
• IUPAC Traditional name: 12-methyl-6,10-diazatetracyclo[8.6.1.0^5,^1^7.0^1^1,^1^6]heptadeca-1(17),5,11,13,15-pentaen-8-ol

Database IDs

• PubChem SID: 164242529
• PubChem CID: 3838846

CALCULATED PROPERTIES

• Acid pKa: 14.150469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9665675
• LogD (pH = 7.4): 2.4595983
• Log P: 2.471463
• Molar Refractivity: 76.1759 cm^3
• Polarizability: 29.93255 Å^3
• Polar Surface Area: 37.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds