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

• ChemBase ID: 203247
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(C)C)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN(C)C
• InChI: InChI=1S/C27H32N4O3/c1-4-34-23-13-8-6-11-19(23)26-25-20(18-10-5-7-12-21(18)28-25)16-22-27(33)30(15-9-14-29(2)3)17-24(32)31(22)26/h5-8,10-13,22,26,28H,4,9,14-17H2,1-3H3/t22-,26?/m0/s1
• InChIKey: PKTZLQGDXQMACI-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(dimethylamino)propyl]-2-(2-ethoxyphenyl)-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-[3-(dimethylamino)propyl]-2-(2-ethoxyphenyl)-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: 164259157
• PubChem CID: 16400625

CALCULATED PROPERTIES

• Acid pKa: 15.167788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0298713
• LogD (pH = 7.4): 0.4015766
• Log P: 2.2938478
• Molar Refractivity: 132.411 cm^3
• Polarizability: 52.2242 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds