4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide

C47H58N6O7 — CID 161451019

IUPAC4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide
SMILESCOc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc(C(=O)NC7CCC(=O)CC7=O)cc6OC)CC5)CC4)cc3)C2(C)C)ccc1C#N
InChIInChI=1S/C47H58N6O7/c1-46(2)44(47(3,4)45(46)60-36-14-9-33(28-48)40(27-36)58-5)50-42(56)31-7-11-34(12-8-31)52-19-17-30(18-20-52)29-51-21-23-53(24-22-51)38-16-10-32(25-41(38)59-6)43(57)49-37-15-13-35(54)26-39(37)55/h7-12,14,16,25,27,30,37,44-45H,13,15,17-24,26,29H2,1-6H3,(H,49,57)(H,50,56)
InChIKeyWANKWFQEOZMRBV-UHFFFAOYSA-N
MW819.02 g/mol
LogP5.65
Rot. Bonds12

About 4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide

4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide (PubChem CID 161451019) has the molecular formula C47H58N6O7 and a molecular weight of 819.02 g/mol. Its IUPAC name is 4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide
PubChem CID161451019
Molecular FormulaC47H58N6O7
Molecular Weight819.02 g/mol
Exact Mass818.44
IUPAC Name4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide
SMILESCOc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc(C(=O)NC7CCC(=O)CC7=O)cc6OC)CC5)CC4)cc3)C2(C)C)ccc1C#N
InChIInChI=1S/C47H58N6O7/c1-46(2)44(47(3,4)45(46)60-36-14-9-33(28-48)40(27-36)58-5)50-42(56)31-7-11-34(12-8-31)52-19-17-30(18-20-52)29-51-21-23-53(24-22-51)38-16-10-32(25-41(38)59-6)43(57)49-37-15-13-35(54)26-39(37)55/h7-12,14,16,25,27,30,37,44-45H,13,15,17-24,26,29H2,1-6H3,(H,49,57)(H,50,56)
InChIKeyWANKWFQEOZMRBV-UHFFFAOYSA-N
XLogP5.65
TPSA153.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide with MolForge

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Related Compounds

5-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyrimidine-2-carboxamide
CID 156533871
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 175838783
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide
CID 170683290
N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
CID 166938231
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide
CID 176982883
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide
CID 176983215
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 140860798
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide
CID 176984078
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176984238
5-[3-[[4-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-N-[(1S)-2,4-dioxocyclohexyl]-2-fluorobenzamide
CID 159842990
4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide
CID 171564828
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3R)-3-cyano-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 167400522

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide?
The IUPAC name of 4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide (CID 161451019) is 4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide.
What is the SMILES notation for 4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide?
The canonical SMILES for 4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide is COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc(C(=O)NC7CCC(=O)CC7=O)cc6OC)CC5)CC4)cc3)C2(C)C)ccc1C#N.
What is the InChIKey of 4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide?
The InChIKey is WANKWFQEOZMRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N6O7/c1-46(2)44(47(3,4)45(46)60-36-14-9-33(28-48)40(27-36)58-5)50-42(56)31-7-11-34(12-8-31)52-19-17-30(18-20-52)29-51-21-23-53(24-22-51)38-16-10-32(25-41(38)59-6)43(57)49-37-15-13-35(54)26-39(37)55/h7-12,14,16,25,27,30,37,44-45H,13,15,17-24,26,29H2,1-6H3,(H,49,57)(H,50,56).
What are the key properties of 4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide?
4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide has a molecular weight of 819.02 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide is sourced from PubChem (CID 161451019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).