1,5-dimethyl-9',11'-diazaspiro[1,5-diazinane-3,16'-tetracyclo[8.7.0.03,8.011,15]heptadecane]-1'(10'),2',4',6',8'-pentaene-2,4,6-trione

• ChemBase ID: 218655
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C1N(c3nc4c(cc3C2)cccc4)CCC1
• Canonical SMILES: O=C1N(C)C(=O)C2(C(=O)N1C)Cc1cc3ccccc3nc1N1C2CCC1
• InChI: InChI=1S/C20H20N4O3/c1-22-17(25)20(18(26)23(2)19(22)27)11-13-10-12-6-3-4-7-14(12)21-16(13)24-9-5-8-15(20)24/h3-4,6-7,10,15H,5,8-9,11H2,1-2H3
• InChIKey: VIITXPZFDRVLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-9',11'-diazaspiro[1,5-diazinane-3,16'-tetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadecane]-1'(10'),2',4',6',8'-pentaene-2,4,6-trione
• IUPAC Traditional name: 1,5-dimethyl-9',11'-diazaspiro[1,5-diazinane-3,16'-tetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadecane]-1'(10'),2',4',6',8'-pentaene-2,4,6-trione

Database IDs

• PubChem SID: 164274565
• PubChem CID: 16408608

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0962713
• LogD (pH = 7.4): 2.4111757
• Log P: 2.4172087
• Molar Refractivity: 98.9277 cm^3
• Polarizability: 38.63852 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds