3-(acetylsulfanyl)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl]propan-1-one

• ChemBase ID: 183885
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: c12n3c4c(c1CCC[C@@H]2N(C(=O)CCSC(=O)C)CC3)cc(cc4)C
• Canonical SMILES: CC(=O)SCCC(=O)N1CCn2c3[C@@H]1CCCc3c1c2ccc(c1)C
• InChI: InChI=1S/C20H24N2O2S/c1-13-6-7-17-16(12-13)15-4-3-5-18-20(15)22(17)10-9-21(18)19(24)8-11-25-14(2)23/h6-7,12,18H,3-5,8-11H2,1-2H3/t18-/m0/s1
• InChIKey: GCIGALMERIGXND-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetylsulfanyl)-1-[(5S)-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]propan-1-one
• IUPAC Traditional name: 3-(acetylsulfanyl)-1-[(5S)-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]propan-1-one

Database IDs

• PubChem SID: 164239795
• PubChem CID: 1118442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2264068
• LogD (pH = 7.4): 3.226407
• Log P: 3.226407
• Molar Refractivity: 101.8846 cm^3
• Polarizability: 40.398945 Å^3
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds