(2S)-13-methoxy-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: 203573
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCCN1CCOCC1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCCN1CCOCC1
• InChI: InChI=1S/C23H30N4O4/c1-23-21-17(18-14-16(30-2)4-5-19(18)24-21)6-9-27(23)20(28)15-26(22(23)29)8-3-7-25-10-12-31-13-11-25/h4-5,14,24H,3,6-13,15H2,1-2H3/t23-/m0/s1
• InChIKey: HKURDXBJODMVAR-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-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)-13-methoxy-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: 164259483
• PubChem CID: 6571281

CALCULATED PROPERTIES

• Acid pKa: 15.334278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0770819
• LogD (pH = 7.4): 0.23985833
• Log P: 0.3670651
• Molar Refractivity: 117.1674 cm^3
• Polarizability: 46.273857 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds