3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

C46H51F3N8O4 — CID 170728013

About 3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (PubChem CID 170728013) has the molecular formula C46H51F3N8O4 and a molecular weight of 836.96 g/mol. Its IUPAC name is 3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
• PubChem CID: 170728013
• Molecular Formula: C46H51F3N8O4
• Molecular Weight: 836.96 g/mol
• Exact Mass: 836.40
• IUPAC Name: 3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CC4(CCC(CN5CCC6c7ccc8c(c7OC[C@H]6C5)CN(C5CCC(=O)NC5=O)C8=O)CC4)C3)cn2)N1CC(F)(F)F
• InChI: InChI=1S/C46H51F3N8O4/c1-26-16-34-31(5-7-37-35(34)18-51-53-37)41(57(26)25-46(47,48)49)38-6-2-29(17-50-38)55-23-45(24-55)13-10-27(11-14-45)19-54-15-12-30-28(20-54)22-61-42-32(30)3-4-33-36(42)21-56(44(33)60)39-8-9-40(58)52-43(39)59/h2-7,17-18,26-28,30,39,41H,8-16,19-25H2,1H3,(H,51,53)(H,52,58,59)/t26-,28-,30?,39?,41+/m1/s1
• InChIKey: CHGGYENUWQFVFC-PEGSMKFPSA-N
• XLogP: 6.11
• TPSA: 127.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.96
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The IUPAC name of 3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (CID 170728013) is 3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CC4(CCC(CN5CCC6c7ccc8c(c7OC[C@H]6C5)CN(C5CCC(=O)NC5=O)C8=O)CC4)C3)cn2)N1CC(F)(F)F.

What is the InChIKey of 3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The InChIKey is CHGGYENUWQFVFC-PEGSMKFPSA-N. The full InChI is InChI=1S/C46H51F3N8O4/c1-26-16-34-31(5-7-37-35(34)18-51-53-37)41(57(26)25-46(47,48)49)38-6-2-29(17-50-38)55-23-45(24-55)13-10-27(11-14-45)19-54-15-12-30-28(20-54)22-61-42-32(30)3-4-33-36(42)21-56(44(33)60)39-8-9-40(58)52-43(39)59/h2-7,17-18,26-28,30,39,41H,8-16,19-25H2,1H3,(H,51,53)(H,52,58,59)/t26-,28-,30?,39?,41+/m1/s1.

What are the key properties of 3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione has a molecular weight of 836.96 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R)-5-[[2-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-14-oxo-9-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).