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

• ChemBase ID: 211823
• Molecular Formular: C26H26N4O4
• Molecular Mass: 458.50904
• Monoisotopic Mass: 458.19540533
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCC2OCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)NCC1CCCO1
• InChI: InChI=1S/C26H26N4O4/c1-15-23-19(17-8-2-4-10-20(17)28-23)13-22-25(32)30(26(33)29(15)22)21-11-5-3-9-18(21)24(31)27-14-16-7-6-12-34-16/h2-5,8-11,15-16,22,28H,6-7,12-14H2,1H3,(H,27,31)/t15?,16?,22-/m0/s1
• InChIKey: SPIVHLTXIBZMJV-LGHDPPOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-methyl-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]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-methyl-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]-N-(oxolan-2-ylmethyl)benzamide

Database IDs

• PubChem SID: 164267733
• PubChem CID: 16404096

CALCULATED PROPERTIES

• Acid pKa: 12.915725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5596514
• LogD (pH = 7.4): 2.5596502
• Log P: 2.5596516
• Molar Refractivity: 125.8972 cm^3
• Polarizability: 49.115532 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds