{[(8E)-13,14-dimethoxy-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}urea

• ChemBase ID: 202693
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: C12=C(N3C(c4c(cc(c(c4)OC)OC)CC3)C/C/1=N\NC(=O)N)CCCC2=O
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2C/C(=N\NC(=O)N)/C2=C1CCCC2=O
• InChI: InChI=1S/C20H24N4O4/c1-27-17-8-11-6-7-24-14-4-3-5-16(25)19(14)13(22-23-20(21)26)10-15(24)12(11)9-18(17)28-2/h8-9,15H,3-7,10H2,1-2H3,(H3,21,23,26)/b22-13+
• InChIKey: LQMVJMQZLXREQF-LPYMAVHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(8E)-13,14-dimethoxy-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}urea
• IUPAC Traditional name: [(8E)-13,14-dimethoxy-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]aminourea

Database IDs

• PubChem SID: 164258603
• PubChem CID: 9677873

CALCULATED PROPERTIES

• Acid pKa: 11.798702
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2433288
• LogD (pH = 7.4): 1.2907195
• Log P: 1.291374
• Molar Refractivity: 104.998 cm^3
• Polarizability: 39.283085 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Rare Derivatives of Natural Compounds