N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide

C47H52ClN7O5 — CID 170071043

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(C3CCC(CN4CC5CC4CN5c4ccc5c(=O)n(C6CCC(=O)NC6=O)ncc5c4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C47H52ClN7O5/c1-46(2)44(47(3,4)45(46)60-36-15-13-31(22-49)38(48)21-36)52-41(57)30-11-9-29(10-12-30)28-7-5-27(6-8-28)24-53-25-35-20-34(53)26-54(35)33-14-16-37-32(19-33)23-50-55(43(37)59)39-17-18-40(56)51-42(39)58/h9-16,19,21,23,27-28,34-35,39,44-45H,5-8,17-18,20,24-26H2,1-4H3,(H,52,57)(H,51,56,58)
InChIKeyZMKULUBUAOPCKV-UHFFFAOYSA-N
MW830.43 g/mol
LogP6.75
Rot. Bonds9

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide (PubChem CID 170071043) has the molecular formula C47H52ClN7O5 and a molecular weight of 830.43 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide
PubChem CID170071043
Molecular FormulaC47H52ClN7O5
Molecular Weight830.43 g/mol
Exact Mass829.37
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(C3CCC(CN4CC5CC4CN5c4ccc5c(=O)n(C6CCC(=O)NC6=O)ncc5c4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C47H52ClN7O5/c1-46(2)44(47(3,4)45(46)60-36-15-13-31(22-49)38(48)21-36)52-41(57)30-11-9-29(10-12-30)28-7-5-27(6-8-28)24-53-25-35-20-34(53)26-54(35)33-14-16-37-32(19-33)23-50-55(43(37)59)39-17-18-40(56)51-42(39)58/h9-16,19,21,23,27-28,34-35,39,44-45H,5-8,17-18,20,24-26H2,1-4H3,(H,52,57)(H,51,56,58)
InChIKeyZMKULUBUAOPCKV-UHFFFAOYSA-N
XLogP6.75
TPSA149.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.43
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide (CID 170071043) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide is CC1(C)C(NC(=O)c2ccc(C3CCC(CN4CC5CC4CN5c4ccc5c(=O)n(C6CCC(=O)NC6=O)ncc5c4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide?
The InChIKey is ZMKULUBUAOPCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClN7O5/c1-46(2)44(47(3,4)45(46)60-36-15-13-31(22-49)38(48)21-36)52-41(57)30-11-9-29(10-12-30)28-7-5-27(6-8-28)24-53-25-35-20-34(53)26-54(35)33-14-16-37-32(19-33)23-50-55(43(37)59)39-17-18-40(56)51-42(39)58/h9-16,19,21,23,27-28,34-35,39,44-45H,5-8,17-18,20,24-26H2,1-4H3,(H,52,57)(H,51,56,58).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide has a molecular weight of 830.43 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 170071043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).