(8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201456
• Molecular Formular: C30H33N3O4
• Molecular Mass: 499.60072
• Monoisotopic Mass: 499.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC1=CCCCC1)c1c([nH]3)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCC1=CCCCC1
• InChI: InChI=1S/C30H33N3O4/c1-36-25-14-8-12-21(29(25)37-2)28-27-22(20-11-6-7-13-23(20)31-27)17-24-30(35)32(18-26(34)33(24)28)16-15-19-9-4-3-5-10-19/h6-9,11-14,24,28,31H,3-5,10,15-18H2,1-2H3/t24-,28?/m0/s1
• InChIKey: JEOYHBVIMZTRCK-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-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-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2,3-dimethoxyphenyl)-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: 164257366
• PubChem CID: 16399852

CALCULATED PROPERTIES

• Acid pKa: 15.167748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.776083
• LogD (pH = 7.4): 3.776083
• Log P: 3.776083
• Molar Refractivity: 142.5141 cm^3
• Polarizability: 55.924526 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds