7'-{1,3-dimethyl-2,4,6-trioxo-5-[2-(pyridin-4-yl)ethyl]-1,3-diazinan-5-yl}-9'-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: 215356
• Molecular Formular: C30H31N5O9
• Molecular Mass: 605.59524
• Monoisotopic Mass: 605.2121776
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C(C1(C(=O)N(C(=O)N(C1=O)C)C)CCc1ccncc1)Cc1c(C2)cc2c(c1OC)OCO2
• Canonical SMILES: COc1c2CC(C3(CCc4ccncc4)C(=O)N(C)C(=O)N(C3=O)C)C3(Cc2cc2c1OCO2)C(=O)N(C)C(=O)N(C3=O)C
• InChI: InChI=1S/C30H31N5O9/c1-32-23(36)29(24(37)33(2)27(32)40,9-6-16-7-10-31-11-8-16)20-13-18-17(12-19-22(21(18)42-5)44-15-43-19)14-30(20)25(38)34(3)28(41)35(4)26(30)39/h7-8,10-12,20H,6,9,13-15H2,1-5H3
• InChIKey: OUVPTWDPFATDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7'-{1,3-dimethyl-2,4,6-trioxo-5-[2-(pyridin-4-yl)ethyl]-1,3-diazinan-5-yl}-9'-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: 7'-{1,3-dimethyl-2,4,6-trioxo-5-[2-(pyridin-4-yl)ethyl]-1,3-diazinan-5-yl}-9'-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: 164271266
• PubChem CID: 16405957

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.2669743
• LogD (pH = 7.4): 1.381931
• Log P: 1.3836743
• Molar Refractivity: 150.537 cm^3
• Polarizability: 58.322994 Å^3
• Polar Surface Area: 155.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds