(8S)-2-methyl-6-[3-(morpholin-4-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201385
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCCN3CCOCC3)C2C)c2c([nH]1)cccc2
• Canonical SMILES: O=C1N(CCCN2CCOCC2)CC(=O)N2[C@H]1Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H28N4O3/c1-15-21-17(16-5-2-3-6-18(16)23-21)13-19-22(28)25(14-20(27)26(15)19)8-4-7-24-9-11-29-12-10-24/h2-3,5-6,15,19,23H,4,7-14H2,1H3/t15?,19-/m0/s1
• InChIKey: WYZSUIRVIZDSDW-FUBQLUNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-methyl-6-[3-(morpholin-4-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-methyl-6-[3-(morpholin-4-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164257295
• PubChem CID: 16399839

CALCULATED PROPERTIES

• Acid pKa: 15.286994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9356016
• LogD (pH = 7.4): 0.38133872
• Log P: 0.5085455
• Molar Refractivity: 110.4097 cm^3
• Polarizability: 43.754166 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds