(2S)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 191097
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCCCCO)C
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C20H25N3O3/c1-20-18-15(14-7-3-4-8-16(14)21-18)9-11-23(20)17(25)13-22(19(20)26)10-5-2-6-12-24/h3-4,7-8,21,24H,2,5-6,9-13H2,1H3/t20-/m0/s1
• InChIKey: PBCQHCQESXZDKH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164247007
• PubChem CID: 6570152

CALCULATED PROPERTIES

• Acid pKa: 15.005493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99642164
• LogD (pH = 7.4): 0.99642164
• Log P: 0.99642164
• Molar Refractivity: 99.1485 cm^3
• Polarizability: 39.19847 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds