methyl 4-[(8S)-4,7-dioxo-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase ID: 196605
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: N12[C@H](C(=O)N(CC2=O)CCC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N3O4/c1-3-12-27-14-21(29)28-20(24(27)30)13-18-17-6-4-5-7-19(17)26-22(18)23(28)15-8-10-16(11-9-15)25(31)32-2/h4-11,20,23,26H,3,12-14H2,1-2H3/t20-,23?/m0/s1
• InChIKey: MOMGVWRGNRRKNG-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-4,7-dioxo-6-propyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[(8S)-4,7-dioxo-6-propyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

Database IDs

• PubChem SID: 164252515
• PubChem CID: 16398818

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.898914
• LogD (pH = 7.4): 2.898914
• Log P: 2.898914
• Molar Refractivity: 119.6126 cm^3
• Polarizability: 47.06362 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds