(2S)-4-(2-hydroxyethyl)-9-(3-methoxy-4-propoxyphenyl)-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: 209395
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCO)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCO
• InChI: InChI=1S/C27H31N3O5/c1-4-13-35-21-10-9-17(14-22(21)34-3)19-15-30-23(32)16-29(11-12-31)26(33)27(30,2)25-24(19)18-7-5-6-8-20(18)28-25/h5-10,14,19,28,31H,4,11-13,15-16H2,1-3H3/t19?,27-/m0/s1
• InChIKey: KAUMSNXQDPMGNS-NZVRHLSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-hydroxyethyl)-9-(3-methoxy-4-propoxyphenyl)-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-(2-hydroxyethyl)-9-(3-methoxy-4-propoxyphenyl)-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: 164265305
• PubChem CID: 16402756

CALCULATED PROPERTIES

• Acid pKa: 14.818284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.037295
• LogD (pH = 7.4): 2.037295
• Log P: 2.037295
• Molar Refractivity: 131.8031 cm^3
• Polarizability: 51.986595 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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