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

• ChemBase ID: 206558
• Molecular Formular: C32H42N4O3
• Molecular Mass: 530.70088
• Monoisotopic Mass: 530.32569122
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(CCCC)CCCC)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: CCCCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OC)[nH]c2c1cccc2)CCCC
• InChI: InChI=1S/C32H42N4O3/c1-4-6-17-34(18-7-5-2)19-12-20-35-22-29(37)36-27(32(35)38)21-25-23-13-8-10-15-26(23)33-30(25)31(36)24-14-9-11-16-28(24)39-3/h8-11,13-16,27,31,33H,4-7,12,17-22H2,1-3H3/t27-,31?/m0/s1
• InChIKey: OHZSLZJTZMBORH-LMUZMDBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(dibutylamino)propyl]-2-(2-methoxyphenyl)-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-(dibutylamino)propyl]-2-(2-methoxyphenyl)-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: 164262468
• PubChem CID: 16401633

CALCULATED PROPERTIES

• Acid pKa: 15.167794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1024059
• LogD (pH = 7.4): 1.7405936
• Log P: 4.584838
• Molar Refractivity: 155.4096 cm^3
• Polarizability: 61.44616 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds