6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one

C41H44F4N6O3 — CID 170727664

About 6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one

6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one (PubChem CID 170727664) has the molecular formula C41H44F4N6O3 and a molecular weight of 744.83 g/mol. Its IUPAC name is 6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one.

Molecular Properties

• Compound Name: 6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one
• PubChem CID: 170727664
• Molecular Formula: C41H44F4N6O3
• Molecular Weight: 744.83 g/mol
• Exact Mass: 744.34
• IUPAC Name: 6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(CN4Cc5cc6c(cc5C4)C(=O)N(C4CCC(O)NC4=O)C6)CC3)cc2F)N1CC(F)F
• InChI: InChI=1S/C41H44F4N6O3/c1-22-12-30-28-4-2-3-5-33(28)46-38(30)39(50(22)21-35(44)45)37-31(42)15-27(16-32(37)43)49-10-8-23(9-11-49)17-48-18-24-13-26-20-51(34-6-7-36(52)47-40(34)53)41(54)29(26)14-25(24)19-48/h2-5,13-16,22-23,34-36,39,46,52H,6-12,17-21H2,1H3,(H,47,53)/t22-,34?,36?,39-/m1/s1
• InChIKey: ZVAQNYYOBATICX-CGXFZXDDSA-N
• XLogP: 5.83
• TPSA: 95.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.83
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one?

The IUPAC name of 6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one (CID 170727664) is 6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one.

What is the SMILES notation for 6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one?

The canonical SMILES for 6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(CN4Cc5cc6c(cc5C4)C(=O)N(C4CCC(O)NC4=O)C6)CC3)cc2F)N1CC(F)F.

What is the InChIKey of 6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one?

The InChIKey is ZVAQNYYOBATICX-CGXFZXDDSA-N. The full InChI is InChI=1S/C41H44F4N6O3/c1-22-12-30-28-4-2-3-5-33(28)46-38(30)39(50(22)21-35(44)45)37-31(42)15-27(16-32(37)43)49-10-8-23(9-11-49)17-48-18-24-13-26-20-51(34-6-7-36(52)47-40(34)53)41(54)29(26)14-25(24)19-48/h2-5,13-16,22-23,34-36,39,46,52H,6-12,17-21H2,1H3,(H,47,53)/t22-,34?,36?,39-/m1/s1.

What are the key properties of 6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one?

6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one has a molecular weight of 744.83 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-(6-hydroxy-2-oxopiperidin-3-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-1-one is sourced from PubChem (CID 170727664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).