(8S)-2,2-dimethyl-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: 190174
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCN1CCOCC1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CCCN2CCOCC2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C23H30N4O3/c1-23(2)21-17(16-6-3-4-7-18(16)24-21)14-19-22(29)26(15-20(28)27(19)23)9-5-8-25-10-12-30-13-11-25/h3-4,6-7,19,24H,5,8-15H2,1-2H3/t19-/m0/s1
• InChIKey: MCNSHRHUUQSZEY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-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)-2,2-dimethyl-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: 164246084
• PubChem CID: 7079160

CALCULATED PROPERTIES

• Acid pKa: 15.214889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65502495
• LogD (pH = 7.4): 0.66191536
• Log P: 0.78912216
• Molar Refractivity: 115.0479 cm^3
• Polarizability: 45.59561 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds