(2S)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 208015
• Molecular Formular: C30H37N3O3
• Molecular Mass: 487.63308
• Monoisotopic Mass: 487.28349206
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOCCCC)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)CC)cccc3
• InChI: InChI=1S/C30H37N3O3/c1-4-6-17-36-18-9-16-32-20-26(34)33-19-24(22-14-12-21(5-2)13-15-22)27-23-10-7-8-11-25(23)31-28(27)30(33,3)29(32)35/h7-8,10-15,24,31H,4-6,9,16-20H2,1-3H3/t24?,30-/m0/s1
• InChIKey: LABLJNZYLBKZHT-FZNWDQQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164263925
• PubChem CID: 16402035

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4582825
• LogD (pH = 7.4): 4.4582825
• Log P: 4.4582825
• Molar Refractivity: 142.7365 cm^3
• Polarizability: 56.170845 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds