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

• ChemBase ID: 212149
• Molecular Formular: C32H40N4O5
• Molecular Mass: 560.6838
• Monoisotopic Mass: 560.2998704
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCN1CCOCC1)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCN1CCOCC1
• InChI: InChI=1S/C32H40N4O5/c1-4-16-41-26-11-10-22(19-27(26)40-5-2)24-20-36-28(37)21-35(13-12-34-14-17-39-18-15-34)31(38)32(36,3)30-29(24)23-8-6-7-9-25(23)33-30/h6-11,19,24,33H,4-5,12-18,20-21H2,1-3H3/t24?,32-/m0/s1
• InChIKey: LTZJGDGWXZRFSA-TWAVRPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-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-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-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: 164268059
• PubChem CID: 16404285

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4302533
• LogD (pH = 7.4): 2.874371
• Log P: 2.884349
• Molar Refractivity: 157.353 cm^3
• Polarizability: 62.064808 Å^3
• Polar Surface Area: 87.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds