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

C46H49FN10O6 — CID 155640096

IUPAC2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3cnc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)C2(C)C)c2cccnc12
InChIInChI=1S/C46H49FN10O6/c1-45(2)42(46(3,4)43(45)63-35-10-8-32(48-5)37-28(35)7-6-14-49-37)53-38(59)27-23-50-44(51-24-27)56-15-12-26(13-16-56)25-54-17-19-55(20-18-54)34-22-30-29(21-31(34)47)40(61)57(41(30)62)33-9-11-36(58)52-39(33)60/h6-8,10,14,21-24,26,33,42-43H,9,11-13,15-20,25H2,1-4H3,(H,53,59)(H,52,58,60)
InChIKeyUFEVIFBJHDQFTC-UHFFFAOYSA-N
MW856.96 g/mol
LogP4.77
Rot. Bonds9

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

2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 155640096) has the molecular formula C46H49FN10O6 and a molecular weight of 856.96 g/mol. Its IUPAC name is 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
PubChem CID155640096
Molecular FormulaC46H49FN10O6
Molecular Weight856.96 g/mol
Exact Mass856.38
IUPAC Name2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3cnc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)C2(C)C)c2cccnc12
InChIInChI=1S/C46H49FN10O6/c1-45(2)42(46(3,4)43(45)63-35-10-8-32(48-5)37-28(35)7-6-14-49-37)53-38(59)27-23-50-44(51-24-27)56-15-12-26(13-16-56)25-54-17-19-55(20-18-54)34-22-30-29(21-31(34)47)40(61)57(41(30)62)33-9-11-36(58)52-39(33)60/h6-8,10,14,21-24,26,33,42-43H,9,11-13,15-20,25H2,1-4H3,(H,53,59)(H,52,58,60)
InChIKeyUFEVIFBJHDQFTC-UHFFFAOYSA-N
XLogP4.77
TPSA174.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.96
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 155640096) is 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3cnc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)C2(C)C)c2cccnc12.
What is the InChIKey of 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?
The InChIKey is UFEVIFBJHDQFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49FN10O6/c1-45(2)42(46(3,4)43(45)63-35-10-8-32(48-5)37-28(35)7-6-14-49-37)53-38(59)27-23-50-44(51-24-27)56-15-12-26(13-16-56)25-54-17-19-55(20-18-54)34-22-30-29(21-31(34)47)40(61)57(41(30)62)33-9-11-36(58)52-39(33)60/h6-8,10,14,21-24,26,33,42-43H,9,11-13,15-20,25H2,1-4H3,(H,53,59)(H,52,58,60).
What are the key properties of 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 856.96 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 155640096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).