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

• ChemBase ID: 215423
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: N12[C@@H](C(=O)N(CC1=O)CCCN1CCOCC1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CCCN2CCOCC2)CC(=O)N2[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N4O3/c32-24-18-30(12-6-11-29-13-15-34-16-14-29)27(33)23-17-21-20-9-4-5-10-22(20)28-25(21)26(31(23)24)19-7-2-1-3-8-19/h1-5,7-10,23,26,28H,6,11-18H2/t23-,26?/m1/s1
• InChIKey: VNOCLZBMIJAAMD-GEPVFLLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[3-(morpholin-4-yl)propyl]-2-phenyl-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: (8R)-6-[3-(morpholin-4-yl)propyl]-2-phenyl-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: 164271333
• PubChem CID: 16406015

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43206355
• LogD (pH = 7.4): 1.7490039
• Log P: 1.8762107
• Molar Refractivity: 130.2737 cm^3
• Polarizability: 51.508926 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds