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

C46H49FN10O6 — CID 155278033

IUPACN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C46H49FN10O6/c1-45(2)42(46(3,4)43(45)63-35-9-7-27(22-48)37-29(35)6-5-13-49-37)53-38(59)28-23-50-44(51-24-28)56-14-11-26(12-15-56)25-54-16-18-55(19-17-54)34-21-31-30(20-32(34)47)40(61)57(41(31)62)33-8-10-36(58)52-39(33)60/h5-7,9,13,20-21,23-24,26,33,42-43H,8,10-12,14-19,25H2,1-4H3,(H,53,59)(H,52,58,60)
InChIKeyTZXSFHVSOUJOSW-UHFFFAOYSA-N
MW856.96 g/mol
LogP4.09
Rot. Bonds9

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

N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 155278033) has the molecular formula C46H49FN10O6 and a molecular weight of 856.96 g/mol. Its IUPAC name is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID155278033
Molecular FormulaC46H49FN10O6
Molecular Weight856.96 g/mol
Exact Mass856.38
IUPAC NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C46H49FN10O6/c1-45(2)42(46(3,4)43(45)63-35-9-7-27(22-48)37-29(35)6-5-13-49-37)53-38(59)28-23-50-44(51-24-28)56-14-11-26(12-15-56)25-54-16-18-55(19-17-54)34-21-31-30(20-32(34)47)40(61)57(41(31)62)33-8-10-36(58)52-39(33)60/h5-7,9,13,20-21,23-24,26,33,42-43H,8,10-12,14-19,25H2,1-4H3,(H,53,59)(H,52,58,60)
InChIKeyTZXSFHVSOUJOSW-UHFFFAOYSA-N
XLogP4.09
TPSA194.06 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.96
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 155278033) is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is CC1(C)C(NC(=O)c2cnc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12.
What is the InChIKey of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is TZXSFHVSOUJOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49FN10O6/c1-45(2)42(46(3,4)43(45)63-35-9-7-27(22-48)37-29(35)6-5-13-49-37)53-38(59)28-23-50-44(51-24-28)56-14-11-26(12-15-56)25-54-16-18-55(19-17-54)34-21-31-30(20-32(34)47)40(61)57(41(31)62)33-8-10-36(58)52-39(33)60/h5-7,9,13,20-21,23-24,26,33,42-43H,8,10-12,14-19,25H2,1-4H3,(H,53,59)(H,52,58,60).
What are the key properties of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 856.96 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 155278033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).