6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C46H49F4N7O4 — CID 164923508

About 6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 164923508) has the molecular formula C46H49F4N7O4 and a molecular weight of 839.93 g/mol. Its IUPAC name is 6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 164923508
• Molecular Formula: C46H49F4N7O4
• Molecular Weight: 839.93 g/mol
• Exact Mass: 839.38
• IUPAC Name: 6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(CC2CCN(CC3CCN(c5cc(F)c([C@@H]6c7[nH]c8ccccc8c7CCN6CC(F)F)c(F)c5)CC3)CC2)C4)C(=O)N1
• InChI: InChI=1S/C46H49F4N7O4/c47-35-19-30(20-36(48)41(35)43-42-32(11-16-56(43)25-39(49)50)31-3-1-2-4-37(31)51-42)55-14-9-27(10-15-55)21-53-12-7-26(8-13-53)22-54-23-28-17-33-34(18-29(28)24-54)46(61)57(45(33)60)38-5-6-40(58)52-44(38)59/h1-4,17-20,26-27,38-39,43,51H,5-16,21-25H2,(H,52,58,59)/t38?,43-/m1/s1
• InChIKey: QPXVXAUFDZLVDQ-MGHIMMLLSA-N
• XLogP: 6.00
• TPSA: 112.30 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	839.93
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 164923508) is 6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(CC2CCN(CC3CCN(c5cc(F)c([C@@H]6c7[nH]c8ccccc8c7CCN6CC(F)F)c(F)c5)CC3)CC2)C4)C(=O)N1.

What is the InChIKey of 6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is QPXVXAUFDZLVDQ-MGHIMMLLSA-N. The full InChI is InChI=1S/C46H49F4N7O4/c47-35-19-30(20-36(48)41(35)43-42-32(11-16-56(43)25-39(49)50)31-3-1-2-4-37(31)51-42)55-14-9-27(10-15-55)21-53-12-7-26(8-13-53)22-54-23-28-17-33-34(18-29(28)24-54)46(61)57(45(33)60)38-5-6-40(58)52-44(38)59/h1-4,17-20,26-27,38-39,43,51H,5-16,21-25H2,(H,52,58,59)/t38?,43-/m1/s1.

What are the key properties of 6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 839.93 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 164923508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).