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

• ChemBase ID: 200056
• Molecular Formular: C28H32N4O5
• Molecular Mass: 504.57748
• Monoisotopic Mass: 504.23727014
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCN1CCOCC1)c1c([nH]3)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCN1CCOCC1
• InChI: InChI=1S/C28H32N4O5/c1-35-23-9-5-7-19(27(23)36-2)26-25-20(18-6-3-4-8-21(18)29-25)16-22-28(34)31(17-24(33)32(22)26)11-10-30-12-14-37-15-13-30/h3-9,22,26,29H,10-17H2,1-2H3/t22-,26?/m0/s1
• InChIKey: NEVDWTDKDOATCA-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,3-dimethoxyphenyl)-6-[2-(morpholin-4-yl)ethyl]-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)-2-(2,3-dimethoxyphenyl)-6-[2-(morpholin-4-yl)ethyl]-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: 164255966
• PubChem CID: 16399548

CALCULATED PROPERTIES

• Acid pKa: 15.167747
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0375792
• LogD (pH = 7.4): 1.4906032
• Log P: 1.5009084
• Molar Refractivity: 138.3347 cm^3
• Polarizability: 54.700054 Å^3
• Polar Surface Area: 87.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds