(8S)-2-(4-methylphenyl)-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: 199451
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCN2CCOCC2)Cc2c(C1c1ccc(cc1)C)[nH]c1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN1CCOCC1
• InChI: InChI=1S/C28H32N4O3/c1-19-7-9-20(10-8-19)27-26-22(21-5-2-3-6-23(21)29-26)17-24-28(34)31(18-25(33)32(24)27)12-4-11-30-13-15-35-16-14-30/h2-3,5-10,24,27,29H,4,11-18H2,1H3/t24-,27?/m0/s1
• InChIKey: CRNYFUWRNUEGKU-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-methylphenyl)-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-methylphenyl)-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: 164255361
• PubChem CID: 16399402

CALCULATED PROPERTIES

• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.169946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94548494
• LogD (pH = 7.4): 2.2624252
• Log P: 2.389632
• Molar Refractivity: 135.3149 cm^3
• Polarizability: 53.274197 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds