(8S)-2-(4-methoxyphenyl)-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: 203765
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCN2CCOCC2)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN1CCOCC1
• InChI: InChI=1S/C28H32N4O4/c1-35-20-9-7-19(8-10-20)27-26-22(21-5-2-3-6-23(21)29-26)17-24-28(34)31(18-25(33)32(24)27)12-4-11-30-13-15-36-16-14-30/h2-3,5-10,24,27,29H,4,11-18H2,1H3/t24-,27?/m0/s1
• InChIKey: JPTZDHXRMSBSBJ-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164259675
• PubChem CID: 16400918

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27439228
• LogD (pH = 7.4): 1.5913326
• Log P: 1.7185394
• Molar Refractivity: 136.7369 cm^3
• Polarizability: 54.020638 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds