(2S)-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: 203308
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCCN1CCOCC1)C
• Canonical SMILES: O=C1CN(CCCN2CCOCC2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H28N4O3/c1-22-20-17(16-5-2-3-6-18(16)23-20)7-10-26(22)19(27)15-25(21(22)28)9-4-8-24-11-13-29-14-12-24/h2-3,5-6,23H,4,7-15H2,1H3/t22-/m0/s1
• InChIKey: UASOAABREFSMSQ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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)-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: 164259218
• PubChem CID: 6571104

CALCULATED PROPERTIES

• Acid pKa: 15.005493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91941065
• LogD (pH = 7.4): 0.3975296
• Log P: 0.5247364
• Molar Refractivity: 110.7042 cm^3
• Polarizability: 43.75301 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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