(8S)-2-(2-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: 202929
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN1CCOCC1)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C1N(CCCN2CCOCC2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2C)[nH]c2c1cccc2
• InChI: InChI=1S/C28H32N4O3/c1-19-7-2-3-8-20(19)27-26-22(21-9-4-5-10-23(21)29-26)17-24-28(34)31(18-25(33)32(24)27)12-6-11-30-13-15-35-16-14-30/h2-5,7-10,24,27,29H,6,11-18H2,1H3/t24-,27?/m0/s1
• InChIKey: LWVLINXAHYKYJG-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-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-(2-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: 164258839
• PubChem CID: 16400443

CALCULATED PROPERTIES

• Acid pKa: 15.1697235
• 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: 53.274525 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds