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

• ChemBase ID: 197214
• Molecular Formular: C35H38N4O2
• Molecular Mass: 546.70182
• Monoisotopic Mass: 546.29947648
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCN(CC1)Cc1ccccc1)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C35H38N4O2/c1-23(2)25-12-14-26(15-13-25)34-33-29(28-10-6-7-11-30(28)36-33)20-31-35(41)38(22-32(40)39(31)34)27-16-18-37(19-17-27)21-24-8-4-3-5-9-24/h3-15,23,27,31,34,36H,16-22H2,1-2H3/t31-,34?/m0/s1
• InChIKey: KHVNMXCEWAZZBH-PTYUOYDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(1-benzylpiperidin-4-yl)-2-[4-(propan-2-yl)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-(1-benzylpiperidin-4-yl)-2-(4-isopropylphenyl)-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: 164253124
• PubChem CID: 16398929

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.064276
• LogD (pH = 7.4): 3.7972174
• Log P: 5.0123954
• Molar Refractivity: 162.5692 cm^3
• Polarizability: 64.063126 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds