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

• ChemBase ID: 199075
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC(C)C)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: CC(OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H31N3O3/c1-17(2)33-13-7-12-29-16-24(31)30-23(27(29)32)15-21-20-10-4-5-11-22(20)28-25(21)26(30)19-9-6-8-18(3)14-19/h4-6,8-11,14,17,23,26,28H,7,12-13,15-16H2,1-3H3/t23-,26?/m0/s1
• InChIKey: DBXZDYKMJUYJPN-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-methylphenyl)-6-[3-(propan-2-yloxy)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)-6-(3-isopropoxypropyl)-2-(3-methylphenyl)-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: 164254985
• PubChem CID: 16399322

CALCULATED PROPERTIES

• Acid pKa: 15.169942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3158956
• LogD (pH = 7.4): 3.3158956
• Log P: 3.3158956
• Molar Refractivity: 128.4322 cm^3
• Polarizability: 50.63789 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds