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]amino]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide

C47H55ClN10O7 — CID 162653449

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]amino]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCOC4CCN(C(=O)CNc5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C47H55ClN10O7/c1-46(2)44(47(3,4)45(46)65-34-11-7-30(27-49)36(48)26-34)52-41(61)29-5-9-32(10-6-29)56-21-19-55(20-22-56)23-24-64-33-15-17-57(18-16-33)40(60)28-50-31-8-12-37-35(25-31)43(63)58(54-53-37)38-13-14-39(59)51-42(38)62/h5-12,25-26,33,38,44-45,50H,13-24,28H2,1-4H3,(H,52,61)(H,51,59,62)
InChIKeyDPEHSRLLEXGBGT-UHFFFAOYSA-N
MW907.47 g/mol
LogP4.15
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]amino]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]amino]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide (PubChem CID 162653449) has the molecular formula C47H55ClN10O7 and a molecular weight of 907.47 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]amino]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]amino]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide
PubChem CID162653449
Molecular FormulaC47H55ClN10O7
Molecular Weight907.47 g/mol
Exact Mass906.39
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]amino]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCOC4CCN(C(=O)CNc5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C47H55ClN10O7/c1-46(2)44(47(3,4)45(46)65-34-11-7-30(27-49)36(48)26-34)52-41(61)29-5-9-32(10-6-29)56-21-19-55(20-22-56)23-24-64-33-15-17-57(18-16-33)40(60)28-50-31-8-12-37-35(25-31)43(63)58(54-53-37)38-13-14-39(59)51-42(38)62/h5-12,25-26,33,38,44-45,50H,13-24,28H2,1-4H3,(H,52,61)(H,51,59,62)
InChIKeyDPEHSRLLEXGBGT-UHFFFAOYSA-N
XLogP4.15
TPSA204.12 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.47
LogP ≤ 54.15
H-Bond Donors ≤ 53
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]amino]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]amino]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]amino]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide (CID 162653449) 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]amino]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]amino]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]amino]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCOC4CCN(C(=O)CNc5ccc6nnn(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]amino]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide?
The InChIKey is DPEHSRLLEXGBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55ClN10O7/c1-46(2)44(47(3,4)45(46)65-34-11-7-30(27-49)36(48)26-34)52-41(61)29-5-9-32(10-6-29)56-21-19-55(20-22-56)23-24-64-33-15-17-57(18-16-33)40(60)28-50-31-8-12-37-35(25-31)43(63)58(54-53-37)38-13-14-39(59)51-42(38)62/h5-12,25-26,33,38,44-45,50H,13-24,28H2,1-4H3,(H,52,61)(H,51,59,62).
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]amino]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]amino]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide has a molecular weight of 907.47 g/mol, XLogP of 4.15, 13 rotatable bonds, 3 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]amino]acetyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162653449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).