(8S)-6-(3-butoxypropyl)-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: 202938
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOCCCC)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OCC)[nH]c2c1cccc2
• InChI: InChI=1S/C29H35N3O4/c1-3-5-16-35-17-10-15-31-19-26(33)32-24(29(31)34)18-22-20-11-6-8-13-23(20)30-27(22)28(32)21-12-7-9-14-25(21)36-4-2/h6-9,11-14,24,28,30H,3-5,10,15-19H2,1-2H3/t24-,28?/m0/s1
• InChIKey: RMECGAJLQSXPKZ-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-butoxypropyl)-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-butoxypropyl)-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: 164258848
• PubChem CID: 16400447

CALCULATED PROPERTIES

• Acid pKa: 15.167787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.552127
• LogD (pH = 7.4): 3.552127
• Log P: 3.552127
• Molar Refractivity: 139.309 cm^3
• Polarizability: 55.067486 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds