2-methyl-6-[2-methyl-6-(propan-2-yl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase ID: 206973
• Molecular Formular: C25H27NO3
• Molecular Mass: 389.48678
• Monoisotopic Mass: 389.19909373
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(c2c(C(C)C)cccc2C)C1
• Canonical SMILES: CC(c1cccc(c1N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2)C)C
• InChI: InChI=1S/C25H27NO3/c1-14(2)18-8-5-7-15(3)22(18)26-12-17-11-21-19-9-6-10-20(19)25(27)29-24(21)16(4)23(17)28-13-26/h5,7-8,11,14H,6,9-10,12-13H2,1-4H3
• InChIKey: QVSBKOWVVNLBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[2-methyl-6-(propan-2-yl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC Traditional name: 6-(2-isopropyl-6-methylphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164262883
• PubChem CID: 1777702

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.344421
• LogD (pH = 7.4): 6.344421
• Log P: 6.344421
• Molar Refractivity: 115.6046 cm^3
• Polarizability: 43.830856 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds