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

• ChemBase ID: 200386
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: N12[C@@H](C(=O)N(CC2=O)CCCO)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: OCCCN1CC(=O)N2[C@@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O3/c1-16(2)17-8-10-18(11-9-17)25-24-20(19-6-3-4-7-21(19)27-24)14-22-26(32)28(12-5-13-30)15-23(31)29(22)25/h3-4,6-11,16,22,25,27,30H,5,12-15H2,1-2H3/t22-,25?/m1/s1
• InChIKey: QZPXEYNCARXQTG-UFUCKMQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-(3-hydroxypropyl)-2-[4-(propan-2-yl)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-hydroxypropyl)-2-(4-isopropylphenyl)-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: 164256296
• PubChem CID: 16399624

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 2.6309738
• LogD (pH = 7.4): 2.6309738
• Log P: 2.6309738
• Molar Refractivity: 123.6632 cm^3
• Polarizability: 48.718506 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.100736
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds