{[(8E)-13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}urea hydrochloride

• ChemBase ID: 184089
• Molecular Formular: C22H29ClN4O4
• Molecular Mass: 448.94306
• Monoisotopic Mass: 448.18773311
• SMILES: C12=C(N3C(c4c(cc(c(c4)OC)OC)CC3)C/C/1=N\NC(=O)N)CC(CC2=O)(C)C.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2C/C(=N\NC(=O)N)/C2=C1CC(CC2=O)(C)C.Cl
• InChI: InChI=1S/C22H28N4O4.ClH/c1-22(2)10-16-20(17(27)11-22)14(24-25-21(23)28)9-15-13-8-19(30-4)18(29-3)7-12(13)5-6-26(15)16;/h7-8,15H,5-6,9-11H2,1-4H3,(H3,23,25,28);1H/b24-14+
• InChIKey: KCQMJQQKMRHNKP-SXMBIPSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(8E)-13,14-dimethoxy-4,4-dimethyl-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 hydrochloride
• IUPAC Traditional name: [(8E)-13,14-dimethoxy-4,4-dimethyl-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 hydrochloride

Database IDs

• PubChem SID: 164239999
• PubChem CID: 52993352

CALCULATED PROPERTIES

• Acid pKa: 11.798782
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7650576
• LogD (pH = 7.4): 1.8767967
• Log P: 1.8784401
• Molar Refractivity: 114.0217 cm^3
• Polarizability: 42.951397 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds