(3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione

C43H47F3N8O5 — CID 170728137

About (3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione

(3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione (PubChem CID 170728137) has the molecular formula C43H47F3N8O5 and a molecular weight of 812.89 g/mol. Its IUPAC name is (3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione
• PubChem CID: 170728137
• Molecular Formula: C43H47F3N8O5
• Molecular Weight: 812.89 g/mol
• Exact Mass: 812.36
• IUPAC Name: (3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CCC(CN4CCC5(CC4)COc4c(ccc6c4CN([C@H]4CCC(=O)NC4=O)C6=O)O5)CC3)cn2)N1CC(F)(F)F
• InChI: InChI=1S/C43H47F3N8O5/c1-25-18-30-28(3-6-33-31(30)20-48-50-33)38(54(25)23-43(44,45)46)34-5-2-27(19-47-34)52-14-10-26(11-15-52)21-51-16-12-42(13-17-51)24-58-39-32-22-53(35-7-9-37(55)49-40(35)56)41(57)29(32)4-8-36(39)59-42/h2-6,8,19-20,25-26,35,38H,7,9-18,21-24H2,1H3,(H,48,50)(H,49,55,56)/t25-,35+,38+/m1/s1
• InChIKey: CETSVAPLBWEALE-YLZGLGQQSA-N
• XLogP: 5.14
• TPSA: 136.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.89
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione (CID 170728137) is (3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CCC(CN4CCC5(CC4)COc4c(ccc6c4CN([C@H]4CCC(=O)NC4=O)C6=O)O5)CC3)cn2)N1CC(F)(F)F.

What is the InChIKey of (3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione?

The InChIKey is CETSVAPLBWEALE-YLZGLGQQSA-N. The full InChI is InChI=1S/C43H47F3N8O5/c1-25-18-30-28(3-6-33-31(30)20-48-50-33)38(54(25)23-43(44,45)46)34-5-2-27(19-47-34)52-14-10-26(11-15-52)21-51-16-12-42(13-17-51)24-58-39-32-22-53(35-7-9-37(55)49-40(35)56)41(57)29(32)4-8-36(39)59-42/h2-6,8,19-20,25-26,35,38H,7,9-18,21-24H2,1H3,(H,48,50)(H,49,55,56)/t25-,35+,38+/m1/s1.

What are the key properties of (3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione?

(3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione has a molecular weight of 812.89 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1'-[[1-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).