(2S)-9-(3-methoxy-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: 209271
• Molecular Formular: C31H38N4O5
• Molecular Mass: 546.65722
• Monoisotopic Mass: 546.28422034
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCN1CCOCC1)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCN1CCOCC1
• InChI: InChI=1S/C31H38N4O5/c1-4-15-40-25-10-9-21(18-26(25)38-3)23-19-35-27(36)20-34(12-11-33-13-16-39-17-14-33)30(37)31(35,2)29-28(23)22-7-5-6-8-24(22)32-29/h5-10,18,23,32H,4,11-17,19-20H2,1-3H3/t23?,31-/m0/s1
• InChIKey: DLRMMOGVTSBCSN-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-methoxy-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-methoxy-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: 164265181
• PubChem CID: 16402692

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0734453
• LogD (pH = 7.4): 2.517563
• Log P: 2.5275412
• Molar Refractivity: 152.6044 cm^3
• Polarizability: 60.22333 Å^3
• Polar Surface Area: 87.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds