methyl 4-[(15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate

• ChemBase ID: 195447
• Molecular Formular: C29H23N3O6
• Molecular Mass: 509.50942
• Monoisotopic Mass: 509.15868547
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H23N3O6/c1-36-28(34)17-8-6-16(7-9-17)26-25-20(19-4-2-3-5-21(19)30-25)15-22-27(33)31(29(35)32(22)26)18-10-11-23-24(14-18)38-13-12-37-23/h2-11,14,22,26,30H,12-13,15H2,1H3/t22-,26?/m0/s1
• InChIKey: UFBBCZDREDOSSQ-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-10-yl]benzoate
• IUPAC Traditional name: methyl 4-[(15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-10-yl]benzoate

Database IDs

• PubChem SID: 164251357
• PubChem CID: 16398583

CALCULATED PROPERTIES

• Acid pKa: 12.927095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9510207
• LogD (pH = 7.4): 3.9510195
• Log P: 3.9510207
• Molar Refractivity: 136.5141 cm^3
• Polarizability: 53.589165 Å^3
• Polar Surface Area: 101.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds