(2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-[3-(morpholin-4-yl)propyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209256
• Molecular Formular: C31H38N4O5
• Molecular Mass: 546.65722
• Monoisotopic Mass: 546.28422034
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCN1CCOCC1)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCN1CCOCC1
• InChI: InChI=1S/C31H38N4O5/c1-4-40-28-21(10-7-12-25(28)38-3)23-19-35-26(36)20-34(14-8-13-33-15-17-39-18-16-33)30(37)31(35,2)29-27(23)22-9-5-6-11-24(22)32-29/h5-7,9-12,23,32H,4,8,13-20H2,1-3H3/t23?,31-/m0/s1
• InChIKey: IJPQUAHZIRAAQB-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-[3-(morpholin-4-yl)propyl]-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)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-[3-(morpholin-4-yl)propyl]-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: 164265166
• PubChem CID: 16402685

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6208316
• LogD (pH = 7.4): 1.9377718
• Log P: 2.0649786
• Molar Refractivity: 152.9458 cm^3
• Polarizability: 60.223534 Å^3
• Polar Surface Area: 87.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds