(2S)-4-(1-benzylpiperidin-4-yl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 211107
• Molecular Formular: C37H42N4O4
• Molecular Mass: 606.75378
• Monoisotopic Mass: 606.32060584
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CCN(CC1)Cc1ccccc1)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C37H42N4O4/c1-4-20-45-31-15-14-26(21-32(31)44-3)29-23-41-33(42)24-40(27-16-18-39(19-17-27)22-25-10-6-5-7-11-25)36(43)37(41,2)35-34(29)28-12-8-9-13-30(28)38-35/h5-15,21,27,29,38H,4,16-20,22-24H2,1-3H3/t29?,37-/m0/s1
• InChIKey: NPTNXTMTIFUQIQ-SUKJUDMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(1-benzylpiperidin-4-yl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-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)-4-(1-benzylpiperidin-4-yl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-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: 164267017
• PubChem CID: 16403665

CALCULATED PROPERTIES

• Acid pKa: 14.902261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5305574
• LogD (pH = 7.4): 3.2634988
• Log P: 4.4786763
• Molar Refractivity: 175.5745 cm^3
• Polarizability: 69.140915 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds