(8S)-6-cyclopropyl-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 200079
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CC1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CC1
• InChI: InChI=1S/C24H23N3O3/c1-30-16-6-4-5-14(11-16)23-22-18(17-7-2-3-8-19(17)25-22)12-20-24(29)26(15-9-10-15)13-21(28)27(20)23/h2-8,11,15,20,23,25H,9-10,12-13H2,1H3/t20-,23?/m0/s1
• InChIKey: LKCAINTVKLHVBF-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopropyl-2-(3-methoxyphenyl)-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: (8S)-6-cyclopropyl-2-(3-methoxyphenyl)-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: 164255989
• PubChem CID: 16399554

CALCULATED PROPERTIES

• Acid pKa: 15.169902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3240001
• LogD (pH = 7.4): 2.3240001
• Log P: 2.3240001
• Molar Refractivity: 111.9891 cm^3
• Polarizability: 44.436256 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds