ethyl N-{3-[(ethoxycarbonyl)amino]-6-phenylphenanthridin-8-yl}carbamate

• ChemBase ID: 176610
• Molecular Formular: C25H23N3O4
• Molecular Mass: 429.46782
• Monoisotopic Mass: 429.16885623
• SMILES: c1(cc2c(cc1)c1c(nc2c2ccccc2)cc(cc1)NC(=O)OCC)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)nc(c1c2ccc(c1)NC(=O)OCC)c1ccccc1
• InChI: InChI=1S/C25H23N3O4/c1-3-31-24(29)26-17-10-12-19-20-13-11-18(27-25(30)32-4-2)15-22(20)28-23(21(19)14-17)16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: VPBJQVYUYWKCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{3-[(ethoxycarbonyl)amino]-6-phenylphenanthridin-8-yl}carbamate
• IUPAC Traditional name: ethyl N-{3-[(ethoxycarbonyl)amino]-6-phenylphenanthridin-8-yl}carbamate
• Synonyms: 3,8-Bis(carbethoxyamino)-6-phenylphenanthridine; N,N’-(6-Phenyl-3,8-phenanthridinediyl)bis-carbamic Acid C,C’-Diethyl Ester; N,N'-(6-Phenylphenanthridine-3,8-diyl)-bis-ethyl Carbamate

Database IDs

• CAS Number: 62895-39-0
• PubChem SID: 164232520
• PubChem CID: 1502452

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.5775747
• LogD (pH = 7.4): 5.581025
• Log P: 5.581072
• Molar Refractivity: 123.6641 cm^3
• Polarizability: 50.27745 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 12.605518

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid