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

• ChemBase ID: 211307
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C23H21N3O4/c1-23(2)19-15(13-8-4-6-10-16(13)24-19)12-18-20(27)25(22(29)26(18)23)17-11-7-5-9-14(17)21(28)30-3/h4-11,18,24H,12H2,1-3H3/t18-/m0/s1
• InChIKey: UAJHOIBNQJDMAJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(15S)-10,10-dimethyl-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]benzoate
• IUPAC Traditional name: methyl 2-[(15S)-10,10-dimethyl-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]benzoate

Database IDs

• PubChem SID: 164267217
• PubChem CID: 7094169

CALCULATED PROPERTIES

• Acid pKa: 12.9295845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3507998
• LogD (pH = 7.4): 3.3507986
• Log P: 3.3507998
• Molar Refractivity: 110.3309 cm^3
• Polarizability: 43.36995 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds