(2S)-9-(2-chlorophenyl)-4-(3-hydroxypropyl)-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: 204465
• Molecular Formular: C24H24ClN3O3
• Molecular Mass: 437.91866
• Monoisotopic Mass: 437.15061932
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCO)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1Cl)cccc3
• InChI: InChI=1S/C24H24ClN3O3/c1-24-22-21(16-8-3-5-10-19(16)26-22)17(15-7-2-4-9-18(15)25)13-28(24)20(30)14-27(23(24)31)11-6-12-29/h2-5,7-10,17,26,29H,6,11-14H2,1H3/t17?,24-/m0/s1
• InChIKey: RUFCQHKLUNKDMN-UCSBTNPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-4-(3-hydroxypropyl)-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)-9-(2-chlorophenyl)-4-(3-hydroxypropyl)-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: 164260375
• PubChem CID: 16401140

CALCULATED PROPERTIES

• Acid pKa: 14.862974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1373117
• LogD (pH = 7.4): 2.1373117
• Log P: 2.1373117
• Molar Refractivity: 119.2743 cm^3
• Polarizability: 46.9737 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds