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

• ChemBase ID: 201138
• Molecular Formular: C28H33N3O5
• Molecular Mass: 491.57872
• Monoisotopic Mass: 491.24202117
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC(C)C)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCOC(C)C
• InChI: InChI=1S/C28H33N3O5/c1-17(2)36-13-7-12-30-16-25(32)31-22(28(30)33)15-20-19-8-5-6-9-21(19)29-26(20)27(31)18-10-11-23(34-3)24(14-18)35-4/h5-6,8-11,14,17,22,27,29H,7,12-13,15-16H2,1-4H3/t22-,27?/m0/s1
• InChIKey: FSSUTBDDFQJFIS-YMQLSTQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3,4-dimethoxyphenyl)-6-[3-(propan-2-yloxy)propyl]-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-(3,4-dimethoxyphenyl)-6-(3-isopropoxypropyl)-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: 164257048
• PubChem CID: 16399788

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4871316
• LogD (pH = 7.4): 2.4871316
• Log P: 2.4871316
• Molar Refractivity: 136.3174 cm^3
• Polarizability: 53.899464 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds