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

• ChemBase ID: 198832
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCN1CCOCC1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCN1CCOCC1
• InChI: InChI=1S/C27H30N4O4/c1-34-19-6-4-5-18(15-19)26-25-21(20-7-2-3-8-22(20)28-25)16-23-27(33)30(17-24(32)31(23)26)10-9-29-11-13-35-14-12-29/h2-8,15,23,26,28H,9-14,16-17H2,1H3/t23-,26?/m0/s1
• InChIKey: HZTPKCHLLXYTCD-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-methoxyphenyl)-6-[2-(morpholin-4-yl)ethyl]-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-(3-methoxyphenyl)-6-[2-(morpholin-4-yl)ethyl]-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: 164254742
• PubChem CID: 16399265

CALCULATED PROPERTIES

• Acid pKa: 15.169908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1952504
• LogD (pH = 7.4): 1.6482745
• Log P: 1.6585797
• Molar Refractivity: 131.8715 cm^3
• Polarizability: 52.17866 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