(8S)-2-(3-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: 200019
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN1CCOCC1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN1CCOCC1
• InChI: InChI=1S/C28H32N4O4/c1-35-20-7-4-6-19(16-20)27-26-22(21-8-2-3-9-23(21)29-26)17-24-28(34)31(18-25(33)32(24)27)11-5-10-30-12-14-36-15-13-30/h2-4,6-9,16,24,27,29H,5,10-15,17-18H2,1H3/t24-,27?/m0/s1
• InChIKey: UVPVHIDAUUAGPM-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-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-(3-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: 164255929
• PubChem CID: 16399536

CALCULATED PROPERTIES

• Acid pKa: 15.169911
• 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: 54.020676 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