N-(2-methoxyethyl)-2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 212674
• Molecular Formular: C30H28N4O5
• Molecular Mass: 524.56712
• Monoisotopic Mass: 524.20597002
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)NCCOC)cccc1
• Canonical SMILES: COCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H28N4O5/c1-38-16-15-31-28(35)21-8-4-6-10-24(21)34-29(36)25-17-22-20-7-3-5-9-23(20)32-26(22)27(33(25)30(34)37)18-11-13-19(39-2)14-12-18/h3-14,25,27,32H,15-17H2,1-2H3,(H,31,35)/t25-,27?/m0/s1
• InChIKey: VULAOGXRYQQGCT-PVCWFJFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

Database IDs

• PubChem SID: 164268584
• PubChem CID: 16404593

CALCULATED PROPERTIES

• Acid pKa: 12.891538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3040807
• LogD (pH = 7.4): 3.3040795
• Log P: 3.304081
• Molar Refractivity: 145.0132 cm^3
• Polarizability: 56.424515 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds