5-[(cyclohexylamino)methyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 187266
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: c1(c(c2c(c3c4c(c2)CCCN4CCC3)oc1=O)C)CNC1CCCCC1
• Canonical SMILES: O=c1oc2c(c(c1CNC1CCCCC1)C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C23H30N2O2/c1-15-19-13-16-7-5-11-25-12-6-10-18(21(16)25)22(19)27-23(26)20(15)14-24-17-8-3-2-4-9-17/h13,17,24H,2-12,14H2,1H3
• InChIKey: NOAUKKWYFZVKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(cyclohexylamino)methyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC Traditional name: 5-[(cyclohexylamino)methyl]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

Database IDs

• PubChem SID: 164243176
• PubChem CID: 1764498

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2396111
• LogD (pH = 7.4): 2.4238882
• Log P: 4.399461
• Molar Refractivity: 109.6585 cm^3
• Polarizability: 41.805733 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds