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

C45H49F4N7O4 — CID 170728035

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

3-[1'-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-7-oxospiro[3,9-dihydro-2H-pyrano[2,3-e]isoindole-4,4'-piperidine]-8-yl]piperidine-2,6-dione (PubChem CID 170728035) has the molecular formula C45H49F4N7O4 and a molecular weight of 827.92 g/mol. Its IUPAC name is 3-[1'-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-7-oxospiro[3,9-dihydro-2H-pyrano[2,3-e]isoindole-4,4'-piperidine]-8-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1'-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-7-oxospiro[3,9-dihydro-2H-pyrano[2,3-e]isoindole-4,4'-piperidine]-8-yl]piperidine-2,6-dione
• PubChem CID: 170728035
• Molecular Formula: C45H49F4N7O4
• Molecular Weight: 827.92 g/mol
• Exact Mass: 827.38
• IUPAC Name: 3-[1'-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-7-oxospiro[3,9-dihydro-2H-pyrano[2,3-e]isoindole-4,4'-piperidine]-8-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(CN4CCC5(CCOc6c5ccc5c6CN(C6CCC(=O)NC6=O)C5=O)CC4)CC3)cc2F)N1CC(F)F
• InChI: InChI=1S/C45H49F4N7O4/c1-25-18-30-28(3-5-36-31(30)21-50-52-36)41(55(25)24-38(48)49)40-34(46)19-27(20-35(40)47)54-13-8-26(9-14-54)22-53-15-10-45(11-16-53)12-17-60-42-32-23-56(37-6-7-39(57)51-43(37)58)44(59)29(32)2-4-33(42)45/h2-5,19-21,25-26,37-38,41H,6-18,22-24H2,1H3,(H,50,52)(H,51,57,58)/t25-,37?,41+/m1/s1
• InChIKey: CUWCDWVRLRHGKX-XOTDNYDJSA-N
• XLogP: 6.24
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.92
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[1'-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-7-oxospiro[3,9-dihydro-2H-pyrano[2,3-e]isoindole-4,4'-piperidine]-8-yl]piperidine-2,6-dione (CID 170728035) is 3-[1'-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-7-oxospiro[3,9-dihydro-2H-pyrano[2,3-e]isoindole-4,4'-piperidine]-8-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[1'-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-7-oxospiro[3,9-dihydro-2H-pyrano[2,3-e]isoindole-4,4'-piperidine]-8-yl]piperidine-2,6-dione is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(CN4CCC5(CCOc6c5ccc5c6CN(C6CCC(=O)NC6=O)C5=O)CC4)CC3)cc2F)N1CC(F)F.

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

The InChIKey is CUWCDWVRLRHGKX-XOTDNYDJSA-N. The full InChI is InChI=1S/C45H49F4N7O4/c1-25-18-30-28(3-5-36-31(30)21-50-52-36)41(55(25)24-38(48)49)40-34(46)19-27(20-35(40)47)54-13-8-26(9-14-54)22-53-15-10-45(11-16-53)12-17-60-42-32-23-56(37-6-7-39(57)51-43(37)58)44(59)29(32)2-4-33(42)45/h2-5,19-21,25-26,37-38,41H,6-18,22-24H2,1H3,(H,50,52)(H,51,57,58)/t25-,37?,41+/m1/s1.

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

3-[1'-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-7-oxospiro[3,9-dihydro-2H-pyrano[2,3-e]isoindole-4,4'-piperidine]-8-yl]piperidine-2,6-dione has a molecular weight of 827.92 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-7-oxospiro[3,9-dihydro-2H-pyrano[2,3-e]isoindole-4,4'-piperidine]-8-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).