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

• ChemBase ID: 202462
• Molecular Formular: C31H37N3O4
• Molecular Mass: 515.64318
• Monoisotopic Mass: 515.27840668
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCCC1)c1c([nH]3)cccc1)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCCC1
• InChI: InChI=1S/C31H37N3O4/c1-19(2)38-26-15-14-20(16-27(26)37-3)30-29-23(22-12-8-9-13-24(22)32-29)17-25-31(36)33(18-28(35)34(25)30)21-10-6-4-5-7-11-21/h8-9,12-16,19,21,25,30,32H,4-7,10-11,17-18H2,1-3H3/t25-,30?/m0/s1
• InChIKey: PUUIOSWXKWMBGO-SUHMBNCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cycloheptyl-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-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-cycloheptyl-2-(4-isopropoxy-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: 164258372
• PubChem CID: 16400167

CALCULATED PROPERTIES

• Acid pKa: 15.169901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7179866
• LogD (pH = 7.4): 4.7179866
• Log P: 4.7179866
• Molar Refractivity: 146.0237 cm^3
• Polarizability: 58.006893 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds