3-[1'-[[1-[4-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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

C47H54F4N6O4 — CID 169202911

About 3-[1'-[[1-[4-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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 169202911) has the molecular formula C47H54F4N6O4 and a molecular weight of 842.98 g/mol. Its IUPAC name is 3-[1'-[[1-[4-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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: 169202911
• Molecular Formula: C47H54F4N6O4
• Molecular Weight: 842.98 g/mol
• Exact Mass: 842.41
• IUPAC Name: 3-[1'-[[1-[4-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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=Cc1c(NC)ccc2c1C[C@@H](C)N(CC(F)F)C2c1c(F)cc(N2CCC(CN3CCC4(CCOc5c4ccc4c5CN(C5CCC(=O)NC5=O)C4=O)CC3)CC2)cc1F
• InChI: InChI=1S/C47H54F4N6O4/c1-4-30-33-21-27(2)56(26-40(50)51)43(31(33)6-8-38(30)52-3)42-36(48)22-29(23-37(42)49)55-16-11-28(12-17-55)24-54-18-13-47(14-19-54)15-20-61-44-34-25-57(39-9-10-41(58)53-45(39)59)46(60)32(34)5-7-35(44)47/h4-8,22-23,27-28,39-40,43,52H,1,9-21,24-26H2,2-3H3,(H,53,58,59)/t27-,39?,43?/m1/s1
• InChIKey: RQPLDPQJRFYIAL-RWAVGLRISA-N
• XLogP: 7.04
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.98
LogP ≤ 5	7.04
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': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[[1-[4-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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 169202911) is 3-[1'-[[1-[4-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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=Cc1c(NC)ccc2c1C[C@@H](C)N(CC(F)F)C2c1c(F)cc(N2CCC(CN3CCC4(CCOc5c4ccc4c5CN(C5CCC(=O)NC5=O)C4=O)CC3)CC2)cc1F.

What is the InChIKey of 3-[1'-[[1-[4-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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 RQPLDPQJRFYIAL-RWAVGLRISA-N. The full InChI is InChI=1S/C47H54F4N6O4/c1-4-30-33-21-27(2)56(26-40(50)51)43(31(33)6-8-38(30)52-3)42-36(48)22-29(23-37(42)49)55-16-11-28(12-17-55)24-54-18-13-47(14-19-54)15-20-61-44-34-25-57(39-9-10-41(58)53-45(39)59)46(60)32(34)5-7-35(44)47/h4-8,22-23,27-28,39-40,43,52H,1,9-21,24-26H2,2-3H3,(H,53,58,59)/t27-,39?,43?/m1/s1.

What are the key properties of 3-[1'-[[1-[4-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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 842.98 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[[1-[4-[(3R)-2-(2,2-difluoroethyl)-5-ethenyl-3-methyl-6-(methylamino)-3,4-dihydro-1H-isoquinolin-1-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 169202911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).