4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide

C50H67FN10O3 — CID 174010150

About 4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide

4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide (PubChem CID 174010150) has the molecular formula C50H67FN10O3 and a molecular weight of 875.15 g/mol. Its IUPAC name is 4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide
• PubChem CID: 174010150
• Molecular Formula: C50H67FN10O3
• Molecular Weight: 875.15 g/mol
• Exact Mass: 874.54
• IUPAC Name: 4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide
• SMILES: C=C(C=N/C(=N/C)N1CCC(CN2CCN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1)[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(C)(C)F
• InChI: InChI=1S/C50H67FN10O3/c1-33(46-45-41(40-8-6-7-9-42(40)54-45)26-34(2)61(46)32-50(3,4)51)28-53-49(52-5)59-20-16-36(17-21-59)30-57-24-22-56(23-25-57)29-35-14-18-58(19-15-35)38-10-11-39-37(27-38)31-60(48(39)64)43-12-13-44(62)55-47(43)63/h6-11,27-28,34-36,43,46,54H,1,12-26,29-32H2,2-5H3,(H,55,62,63)/b52-49-,53-28?/t34-,43?,46-/m1/s1
• InChIKey: MRUGDJWDVGAYRH-OTICLDGVSA-N
• XLogP: 5.82
• TPSA: 123.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.15
LogP ≤ 5	5.82
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide?

The IUPAC name of 4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide (CID 174010150) is 4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide.

What is the SMILES notation for 4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide?

The canonical SMILES for 4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide is C=C(C=N/C(=N/C)N1CCC(CN2CCN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1)[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(C)(C)F.

What is the InChIKey of 4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide?

The InChIKey is MRUGDJWDVGAYRH-OTICLDGVSA-N. The full InChI is InChI=1S/C50H67FN10O3/c1-33(46-45-41(40-8-6-7-9-42(40)54-45)26-34(2)61(46)32-50(3,4)51)28-53-49(52-5)59-20-16-36(17-21-59)30-57-24-22-56(23-25-57)29-35-14-18-58(19-15-35)38-10-11-39-37(27-38)31-60(48(39)64)43-12-13-44(62)55-47(43)63/h6-11,27-28,34-36,43,46,54H,1,12-26,29-32H2,2-5H3,(H,55,62,63)/b52-49-,53-28?/t34-,43?,46-/m1/s1.

What are the key properties of 4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide?

4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide has a molecular weight of 875.15 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-[2-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]prop-2-enylidene]-N'-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 174010150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).