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

• ChemBase ID: 201435
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCC)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O4/c1-4-5-8-13-29-16-24(31)30-22(27(29)32)15-20-18-9-6-7-10-21(18)28-25(20)26(30)19-12-11-17(33-2)14-23(19)34-3/h6-7,9-12,14,22,26,28H,4-5,8,13,15-16H2,1-3H3/t22-,26?/m0/s1
• InChIKey: ACSMIUVCSCVFCN-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,4-dimethoxyphenyl)-6-pentyl-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-(2,4-dimethoxyphenyl)-6-pentyl-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: 164257345
• PubChem CID: 16399846

CALCULATED PROPERTIES

• Acid pKa: 15.167787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.469232
• LogD (pH = 7.4): 3.469232
• Log P: 3.469232
• Molar Refractivity: 129.7157 cm^3
• Polarizability: 51.365147 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds