(2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4-(oxolan-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 210310
• Molecular Formular: C30H35N3O5
• Molecular Mass: 517.616
• Monoisotopic Mass: 517.25767124
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC1OCCC1)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC1CCCO1
• InChI: InChI=1S/C30H35N3O5/c1-18(2)38-24-12-11-19(14-25(24)36-4)22-16-33-26(34)17-32(15-20-8-7-13-37-20)29(35)30(33,3)28-27(22)21-9-5-6-10-23(21)31-28/h5-6,9-12,14,18,20,22,31H,7-8,13,15-17H2,1-4H3/t20?,22?,30-/m0/s1
• InChIKey: NVMUCBTVZRMYLY-DHEXMDGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4-(oxolan-2-ylmethyl)-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-(4-isopropoxy-3-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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: 164266220
• PubChem CID: 16403228

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0400388
• LogD (pH = 7.4): 3.0400388
• Log P: 3.0400388
• Molar Refractivity: 143.6603 cm^3
• Polarizability: 56.854507 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds