N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide

C47H54ClN9O8 — CID 162648677

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCOC4CCN(C(=O)COc5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C47H54ClN9O8/c1-46(2)44(47(3,4)45(46)65-34-10-7-30(27-49)36(48)26-34)51-41(60)29-5-8-31(9-6-29)55-21-19-54(20-22-55)23-24-63-32-15-17-56(18-16-32)40(59)28-64-33-11-12-37-35(25-33)43(62)57(53-52-37)38-13-14-39(58)50-42(38)61/h5-12,25-26,32,38,44-45H,13-24,28H2,1-4H3,(H,51,60)(H,50,58,61)
InChIKeyRZGFYCXSIMOWMT-UHFFFAOYSA-N
MW908.46 g/mol
LogP4.11
Rot. Bonds13

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide (PubChem CID 162648677) has the molecular formula C47H54ClN9O8 and a molecular weight of 908.46 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide
PubChem CID162648677
Molecular FormulaC47H54ClN9O8
Molecular Weight908.46 g/mol
Exact Mass907.38
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCOC4CCN(C(=O)COc5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C47H54ClN9O8/c1-46(2)44(47(3,4)45(46)65-34-10-7-30(27-49)36(48)26-34)51-41(60)29-5-8-31(9-6-29)55-21-19-54(20-22-55)23-24-63-32-15-17-56(18-16-32)40(59)28-64-33-11-12-37-35(25-33)43(62)57(53-52-37)38-13-14-39(58)50-42(38)61/h5-12,25-26,32,38,44-45H,13-24,28H2,1-4H3,(H,51,60)(H,50,58,61)
InChIKeyRZGFYCXSIMOWMT-UHFFFAOYSA-N
XLogP4.11
TPSA201.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]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-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide (CID 162648677) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCOC4CCN(C(=O)COc5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC4)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-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide?
The InChIKey is RZGFYCXSIMOWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClN9O8/c1-46(2)44(47(3,4)45(46)65-34-10-7-30(27-49)36(48)26-34)51-41(60)29-5-8-31(9-6-29)55-21-19-54(20-22-55)23-24-63-32-15-17-56(18-16-32)40(59)28-64-33-11-12-37-35(25-33)43(62)57(53-52-37)38-13-14-39(58)50-42(38)61/h5-12,25-26,32,38,44-45H,13-24,28H2,1-4H3,(H,51,60)(H,50,58,61).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide has a molecular weight of 908.46 g/mol, XLogP of 4.11, 13 rotatable bonds, 2 hydrogen bond donors, and 14 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-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162648677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).