5'-[1,3-dimethyl-2,4,6-trioxo-5-(prop-2-en-1-yl)-1,3-diazinan-5-yl]-4'-methoxy-1,5-dimethyl-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione

• ChemBase ID: 194121
• Molecular Formular: C26H28N4O9
• Molecular Mass: 540.52192
• Monoisotopic Mass: 540.1856285
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C(C1(C(=O)N(C(=O)N(C1=O)C)C)CC=C)c1c(c3c(cc1CC2)OCO3)OC
• Canonical SMILES: C=CCC1(C(=O)N(C)C(=O)N(C1=O)C)C1c2c(CCC31C(=O)N(C)C(=O)N(C3=O)C)cc1c(c2OC)OCO1
• InChI: InChI=1S/C26H28N4O9/c1-7-9-25(19(31)27(2)23(35)28(3)20(25)32)18-15-13(11-14-16(17(15)37-6)39-12-38-14)8-10-26(18)21(33)29(4)24(36)30(5)22(26)34/h7,11,18H,1,8-10,12H2,2-6H3
• InChIKey: ZYPNJXVPAOPRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-[1,3-dimethyl-2,4,6-trioxo-5-(prop-2-en-1-yl)-1,3-diazinan-5-yl]-4'-methoxy-1,5-dimethyl-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione
• IUPAC Traditional name: 5'-[1,3-dimethyl-2,4,6-trioxo-5-(prop-2-en-1-yl)-1,3-diazinan-5-yl]-4'-methoxy-1,5-dimethyl-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione

Database IDs

• PubChem SID: 164250031
• PubChem CID: 3709942

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.1635548
• LogD (pH = 7.4): 1.1635548
• Log P: 1.1635548
• Molar Refractivity: 132.643 cm^3
• Polarizability: 51.25866 Å^3
• Polar Surface Area: 143.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds