3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C52H61FN12O4 — CID 172575773

About 3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172575773) has the molecular formula C52H61FN12O4 and a molecular weight of 937.14 g/mol. Its IUPAC name is 3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 172575773
• Molecular Formula: C52H61FN12O4
• Molecular Weight: 937.14 g/mol
• Exact Mass: 936.49
• IUPAC Name: 3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)ccc1N1CCC(CN2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1
• InChI: InChI=1S/C52H61FN12O4/c1-59(2)32-42-43(7-9-46(57-42)56-41-6-5-39(40-27-55-51(68)49(40)41)45-28-54-47-26-36(53)15-20-64(45)47)63-18-13-34(14-19-63)29-60-16-11-33(12-17-60)30-61-21-23-62(24-22-61)37-3-4-38-35(25-37)31-65(52(38)69)44-8-10-48(66)58-50(44)67/h3-7,9,15,20,25-26,28,33-34,44H,8,10-14,16-19,21-24,27,29-32H2,1-2H3,(H,55,68)(H,56,57)(H,58,66,67)
• InChIKey: MKOIQQFXBXJCES-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 154.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.14
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172575773) is 3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)ccc1N1CCC(CN2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1.

What is the InChIKey of 3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MKOIQQFXBXJCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61FN12O4/c1-59(2)32-42-43(7-9-46(57-42)56-41-6-5-39(40-27-55-51(68)49(40)41)45-28-54-47-26-36(53)15-20-64(45)47)63-18-13-34(14-19-63)29-60-16-11-33(12-17-60)30-61-21-23-62(24-22-61)37-3-4-38-35(25-37)31-65(52(38)69)44-8-10-48(66)58-50(44)67/h3-7,9,15,20,25-26,28,33-34,44H,8,10-14,16-19,21-24,27,29-32H2,1-2H3,(H,55,68)(H,56,57)(H,58,66,67).

What are the key properties of 3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 937.14 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[[1-[2-[(dimethylamino)methyl]-6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172575773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).