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

• ChemBase ID: 202261
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOCC)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: CCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2C)[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O3/c1-3-32-14-8-13-28-16-23(30)29-22(26(28)31)15-20-19-11-6-7-12-21(19)27-24(20)25(29)18-10-5-4-9-17(18)2/h4-7,9-12,22,25,27H,3,8,13-16H2,1-2H3/t22-,25?/m0/s1
• InChIKey: NJCYRDFGCFLQBR-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-ethoxypropyl)-2-(2-methylphenyl)-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-ethoxypropyl)-2-(2-methylphenyl)-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: 164258171
• PubChem CID: 16400051

CALCULATED PROPERTIES

• Acid pKa: 15.1697235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8993204
• LogD (pH = 7.4): 2.8993204
• Log P: 2.8993204
• Molar Refractivity: 124.0134 cm^3
• Polarizability: 48.794197 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds