(3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

C45H50F3N9O5 — CID 170727107

About (3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

(3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (PubChem CID 170727107) has the molecular formula C45H50F3N9O5 and a molecular weight of 853.95 g/mol. Its IUPAC name is (3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
• PubChem CID: 170727107
• Molecular Formula: C45H50F3N9O5
• Molecular Weight: 853.95 g/mol
• Exact Mass: 853.39
• IUPAC Name: (3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[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(N3CCC4(CC3)CC(CN3CCN5c6ccc7c(c6OCC5C3)CN([C@H]3CCC(=O)NC3=O)C7=O)CO4)nc2)N1CC(F)(F)F
• InChI: InChI=1S/C45H50F3N9O5/c1-26-16-32-30(3-5-35-33(32)19-50-52-35)40(57(26)25-45(46,47)48)28-2-8-38(49-18-28)54-12-10-44(11-13-54)17-27(23-62-44)20-53-14-15-55-29(21-53)24-61-41-34-22-56(37-7-9-39(58)51-42(37)59)43(60)31(34)4-6-36(41)55/h2-6,8,18-19,26-27,29,37,40H,7,9-17,20-25H2,1H3,(H,50,52)(H,51,58,59)/t26-,27?,29?,37+,40+/m1/s1
• InChIKey: VTOIHVKRJYGDAF-KUDWWIJVSA-N
• XLogP: 4.58
• TPSA: 139.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.95
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (CID 170727107) is (3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[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 (3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[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(N3CCC4(CC3)CC(CN3CCN5c6ccc7c(c6OCC5C3)CN([C@H]3CCC(=O)NC3=O)C7=O)CO4)nc2)N1CC(F)(F)F.

What is the InChIKey of (3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The InChIKey is VTOIHVKRJYGDAF-KUDWWIJVSA-N. The full InChI is InChI=1S/C45H50F3N9O5/c1-26-16-32-30(3-5-35-33(32)19-50-52-35)40(57(26)25-45(46,47)48)28-2-8-38(49-18-28)54-12-10-44(11-13-54)17-27(23-62-44)20-53-14-15-55-29(21-53)24-61-41-34-22-56(37-7-9-39(58)51-42(37)59)43(60)31(34)4-6-36(41)55/h2-6,8,18-19,26-27,29,37,40H,7,9-17,20-25H2,1H3,(H,50,52)(H,51,58,59)/t26-,27?,29?,37+,40+/m1/s1.

What are the key properties of (3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

(3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[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 853.95 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[[8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[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 170727107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).