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

• ChemBase ID: 203316
• Molecular Formular: C29H35N3O5
• Molecular Mass: 505.6053
• Monoisotopic Mass: 505.25767124
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC(C)C)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCOC(C)C
• InChI: InChI=1S/C29H35N3O5/c1-5-36-24-12-11-19(15-25(24)35-4)28-27-21(20-9-6-7-10-22(20)30-27)16-23-29(34)31(17-26(33)32(23)28)13-8-14-37-18(2)3/h6-7,9-12,15,18,23,28,30H,5,8,13-14,16-17H2,1-4H3/t23-,28?/m0/s1
• InChIKey: RZOHCQLSBWENOX-UHFKCPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-[3-(propan-2-yloxy)propyl]-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)-2-(4-ethoxy-3-methoxyphenyl)-6-(3-isopropoxypropyl)-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: 164259226
• PubChem CID: 16400666

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8439395
• LogD (pH = 7.4): 2.8439395
• Log P: 2.8439395
• Molar Refractivity: 141.066 cm^3
• Polarizability: 55.74072 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds