methyl 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoate

• ChemBase ID: 119676
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)OC)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H19N3O4/c1-22-18-16(15-8-3-4-9-17(15)23-18)10-11-24(22)21(28)25(20(22)27)14-7-5-6-13(12-14)19(26)29-2/h3-9,12,23H,10-11H2,1-2H3/t22-/m0/s1
• InChIKey: AYDNTZNSMPWWQV-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoate
• IUPAC Traditional name: methyl 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoate
• Synonyms: (S)-methyl 3-(11b-methyl-1,3-dioxo-5,6-dihydro-1H-imidazo[1',5':1,2]pyrido[3,4-b]indol-2(3H,11H,11bH)-yl)benzoate

Database IDs

• PubChem SID: 162107727
• PubChem CID: 6568672

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.086414
• LogD (pH = 7.4): 3.086414
• Log P: 3.086414
• Molar Refractivity: 105.9872 cm^3
• Polarizability: 41.526 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