4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide

C48H51FN8O6 — CID 155640092

IUPAC4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c(F)c3)C2(C)C)c2cccnc12
InChIInChI=1S/C48H51FN8O6/c1-47(2)45(48(3,4)46(47)63-38-14-11-35(50-5)40-32(38)7-6-18-51-40)53-41(59)29-8-12-36(34(49)25-29)56-19-16-28(17-20-56)27-54-21-23-55(24-22-54)30-9-10-31-33(26-30)44(62)57(43(31)61)37-13-15-39(58)52-42(37)60/h6-12,14,18,25-26,28,37,45-46H,13,15-17,19-24,27H2,1-4H3,(H,53,59)(H,52,58,60)
InChIKeyHIDIGMPUAUDLFR-UHFFFAOYSA-N
MW854.98 g/mol
LogP5.98
Rot. Bonds9

About 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide

4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide (PubChem CID 155640092) has the molecular formula C48H51FN8O6 and a molecular weight of 854.98 g/mol. Its IUPAC name is 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide.

Molecular Properties

Compound Name4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide
PubChem CID155640092
Molecular FormulaC48H51FN8O6
Molecular Weight854.98 g/mol
Exact Mass854.39
IUPAC Name4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c(F)c3)C2(C)C)c2cccnc12
InChIInChI=1S/C48H51FN8O6/c1-47(2)45(48(3,4)46(47)63-38-14-11-35(50-5)40-32(38)7-6-18-51-40)53-41(59)29-8-12-36(34(49)25-29)56-19-16-28(17-20-56)27-54-21-23-55(24-22-54)30-9-10-31-33(26-30)44(62)57(43(31)61)37-13-15-39(58)52-42(37)60/h6-12,14,18,25-26,28,37,45-46H,13,15-17,19-24,27H2,1-4H3,(H,53,59)(H,52,58,60)
InChIKeyHIDIGMPUAUDLFR-UHFFFAOYSA-N
XLogP5.98
TPSA148.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.98
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide?
The IUPAC name of 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide (CID 155640092) is 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide.
What is the SMILES notation for 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide?
The canonical SMILES for 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c(F)c3)C2(C)C)c2cccnc12.
What is the InChIKey of 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide?
The InChIKey is HIDIGMPUAUDLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51FN8O6/c1-47(2)45(48(3,4)46(47)63-38-14-11-35(50-5)40-32(38)7-6-18-51-40)53-41(59)29-8-12-36(34(49)25-29)56-19-16-28(17-20-56)27-54-21-23-55(24-22-54)30-9-10-31-33(26-30)44(62)57(43(31)61)37-13-15-39(58)52-42(37)60/h6-12,14,18,25-26,28,37,45-46H,13,15-17,19-24,27H2,1-4H3,(H,53,59)(H,52,58,60).
What are the key properties of 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide?
4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide has a molecular weight of 854.98 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide is sourced from PubChem (CID 155640092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).