(8S)-2-(2,5-dimethoxyphenyl)-6-[3-(dimethylamino)propyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 200242
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(C)C)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN(C)C)OC
• InChI: InChI=1S/C27H32N4O4/c1-29(2)12-7-13-30-16-24(32)31-22(27(30)33)15-19-18-8-5-6-9-21(18)28-25(19)26(31)20-14-17(34-3)10-11-23(20)35-4/h5-6,8-11,14,22,26,28H,7,12-13,15-16H2,1-4H3/t22-,26?/m0/s1
• InChIKey: IJHKUZDYCSIZBQ-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,5-dimethoxyphenyl)-6-[3-(dimethylamino)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-(2,5-dimethoxyphenyl)-6-[3-(dimethylamino)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

Database IDs

• PubChem SID: 164256152
• PubChem CID: 16399590

CALCULATED PROPERTIES

• Acid pKa: 15.167752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5443505
• LogD (pH = 7.4): -0.11290262
• Log P: 1.7793686
• Molar Refractivity: 134.1256 cm^3
• Polarizability: 52.890728 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds