(12S)-5-cyclohexyl-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-13-carbaldehyde

• ChemBase ID: 185533
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: c12n3c4c(c(=O)c1CC[C@@H]2N(C=O)CC3)cc(cc4)C1CCCCC1
• Canonical SMILES: O=CN1CCn2c3[C@@H]1CCc3c(=O)c1c2ccc(c1)C1CCCCC1
• InChI: InChI=1S/C21H24N2O2/c24-13-22-10-11-23-18-8-6-15(14-4-2-1-3-5-14)12-17(18)21(25)16-7-9-19(22)20(16)23/h6,8,12-14,19H,1-5,7,9-11H2/t19-/m0/s1
• InChIKey: VUKBWFIIJBPOAK-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-5-cyclohexyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraene-13-carbaldehyde
• IUPAC Traditional name: (12S)-5-cyclohexyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraene-13-carbaldehyde

Database IDs

• PubChem SID: 164241443
• PubChem CID: 877147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1977828
• LogD (pH = 7.4): 3.197785
• Log P: 3.197785
• Molar Refractivity: 99.2431 cm^3
• Polarizability: 37.11037 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds