(8R)-6-propyl-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 195441
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: N12C(c3c(C[C@@H]1C(=O)N(CC2=O)CCC)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCN1CC(=O)N2[C@@H](C1=O)Cc1c(C2c2cc(OC)c(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O5/c1-5-10-28-14-22(30)29-19(26(28)31)13-17-16-8-6-7-9-18(16)27-23(17)24(29)15-11-20(32-2)25(34-4)21(12-15)33-3/h6-9,11-12,19,24,27H,5,10,13-14H2,1-4H3/t19-,24?/m1/s1
• InChIKey: ZLZGBOPMXQAFSW-PHSANKKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-propyl-2-(3,4,5-trimethoxyphenyl)-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: (8R)-6-propyl-2-(3,4,5-trimethoxyphenyl)-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: 164251351
• PubChem CID: 16398581

CALCULATED PROPERTIES

• Acid pKa: 15.169876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4224234
• LogD (pH = 7.4): 2.4224234
• Log P: 2.4224234
• Molar Refractivity: 126.9769 cm^3
• Polarizability: 50.20318 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds