N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide

C48H53FN8O5 — CID 155277957

IUPACN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C48H53FN8O5/c1-47(2)45(48(3,4)46(47)62-39-13-8-31(26-50)41-35(39)6-5-17-51-41)53-42(59)30-7-11-37(36(49)25-30)56-18-15-29(16-19-56)27-54-20-22-55(23-21-54)33-9-10-34-32(24-33)28-57(44(34)61)38-12-14-40(58)52-43(38)60/h5-11,13,17,24-25,29,38,45-46H,12,14-16,18-23,27-28H2,1-4H3,(H,53,59)(H,52,58,60)
InChIKeyXUYDHVXKXNVMGU-UHFFFAOYSA-N
MW841.00 g/mol
LogP5.66
Rot. Bonds9

About N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide

N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide (PubChem CID 155277957) has the molecular formula C48H53FN8O5 and a molecular weight of 841.00 g/mol. Its IUPAC name is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
PubChem CID155277957
Molecular FormulaC48H53FN8O5
Molecular Weight841.00 g/mol
Exact Mass840.41
IUPAC NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C48H53FN8O5/c1-47(2)45(48(3,4)46(47)62-39-13-8-31(26-50)41-35(39)6-5-17-51-41)53-42(59)30-7-11-37(36(49)25-30)56-18-15-29(16-19-56)27-54-20-22-55(23-21-54)33-9-10-34-32(24-33)28-57(44(34)61)38-12-14-40(58)52-43(38)60/h5-11,13,17,24-25,29,38,45-46H,12,14-16,18-23,27-28H2,1-4H3,(H,53,59)(H,52,58,60)
InChIKeyXUYDHVXKXNVMGU-UHFFFAOYSA-N
XLogP5.66
TPSA151.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.00
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide 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]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?
The IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide (CID 155277957) is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?
The canonical SMILES for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide is CC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12.
What is the InChIKey of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?
The InChIKey is XUYDHVXKXNVMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53FN8O5/c1-47(2)45(48(3,4)46(47)62-39-13-8-31(26-50)41-35(39)6-5-17-51-41)53-42(59)30-7-11-37(36(49)25-30)56-18-15-29(16-19-56)27-54-20-22-55(23-21-54)33-9-10-34-32(24-33)28-57(44(34)61)38-12-14-40(58)52-43(38)60/h5-11,13,17,24-25,29,38,45-46H,12,14-16,18-23,27-28H2,1-4H3,(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]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?
N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide has a molecular weight of 841.00 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 155277957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).