(1R,14R)-1,14-dipropyl-3,12-diazatetracyclo[10.3.1.13,14.05,10]heptadeca-5,7,9-triene-4,11,15-trione

• ChemBase ID: 197652
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(=O)c4c(C(=O)N(C1)C3)cccc4)C2)CCC)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C(=O)c1c(C3=O)cccc1)CCC
• InChI: InChI=1S/C21H26N2O3/c1-3-9-20-11-22-13-21(10-4-2,19(20)26)14-23(12-20)18(25)16-8-6-5-7-15(16)17(22)24/h5-8H,3-4,9-14H2,1-2H3/t20-,21+
• InChIKey: NSSZSGXRVJHZLD-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,14R)-1,14-dipropyl-3,12-diazatetracyclo[10.3.1.1^3,^1^4.0^5,^1^0]heptadeca-5,7,9-triene-4,11,15-trione
• IUPAC Traditional name: (1R,3S,14R)-1,14-dipropyl-3,12-diazatetracyclo[10.3.1.1^3,^1^4.0^5,^1^0]heptadeca-5,7,9-triene-4,11,15-trione

Database IDs

• PubChem SID: 164253562
• PubChem CID: 1505518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.004077
• LogD (pH = 7.4): 3.0040815
• Log P: 3.0040817
• Molar Refractivity: 99.8588 cm^3
• Polarizability: 37.83138 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds