(8S)-6-(2-hydroxyethyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201799
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCO)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O4/c1-30-15-6-4-5-14(11-15)22-21-17(16-7-2-3-8-18(16)24-21)12-19-23(29)25(9-10-27)13-20(28)26(19)22/h2-8,11,19,22,24,27H,9-10,12-13H2,1H3/t19-,22?/m0/s1
• InChIKey: WTMWWIDCPHZVGS-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-hydroxyethyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-(2-hydroxyethyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164257709
• PubChem CID: 16399932

CALCULATED PROPERTIES

• Acid pKa: 15.0253105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1683335
• LogD (pH = 7.4): 1.1683335
• Log P: 1.1683335
• Molar Refractivity: 111.0702 cm^3
• Polarizability: 43.941174 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds