(8R)-6-[3-(morpholin-4-yl)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: 196263
• Molecular Formular: C30H36N4O6
• Molecular Mass: 548.63004
• Monoisotopic Mass: 548.26348489
• SMILES: N12C(c3c(C[C@@H]1C(=O)N(CC2=O)CCCN1CCOCC1)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1N2C(=O)CN(C(=O)[C@H]2Cc2c1[nH]c1c2cccc1)CCCN1CCOCC1
• InChI: InChI=1S/C30H36N4O6/c1-37-24-15-19(16-25(38-2)29(24)39-3)28-27-21(20-7-4-5-8-22(20)31-27)17-23-30(36)33(18-26(35)34(23)28)10-6-9-32-11-13-40-14-12-32/h4-5,7-8,15-16,23,28,31H,6,9-14,17-18H2,1-3H3/t23-,28?/m1/s1
• InChIKey: HUIUCGDPSHQXLF-YFIOFSHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[3-(morpholin-4-yl)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-[3-(morpholin-4-yl)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: 164252173
• PubChem CID: 16398744

CALCULATED PROPERTIES

• Acid pKa: 15.169876
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.040950242
• LogD (pH = 7.4): 1.27599
• Log P: 1.4031969
• Molar Refractivity: 149.6633 cm^3
• Polarizability: 59.065643 Å^3
• Polar Surface Area: 96.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds