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

• ChemBase ID: 196027
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N12[C@H](C(=O)N(CC2=O)CCC)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O3/c1-3-12-26-14-21(28)27-20(24(26)29)13-18-17-6-4-5-7-19(17)25-22(18)23(27)15-8-10-16(30-2)11-9-15/h4-11,20,23,25H,3,12-14H2,1-2H3/t20-,23?/m0/s1
• InChIKey: UMLYWLJKLSABKR-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-methoxyphenyl)-6-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-(4-methoxyphenyl)-6-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: 164251937
• PubChem CID: 16398704

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.737766
• LogD (pH = 7.4): 2.737766
• Log P: 2.737766
• Molar Refractivity: 114.0505 cm^3
• Polarizability: 45.167606 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds