N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

C44H50ClN9O5 — CID 162649755

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(c5cccc6nnn(C7CCC(=O)NC7=O)c(=O)c56)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C44H50ClN9O5/c1-43(2)41(44(3,4)42(43)59-31-13-10-29(25-46)32(45)24-31)48-38(56)28-8-11-30(12-9-28)52-22-20-51(21-23-52)26-27-16-18-53(19-17-27)34-7-5-6-33-37(34)40(58)54(50-49-33)35-14-15-36(55)47-39(35)57/h5-13,24,27,35,41-42H,14-23,26H2,1-4H3,(H,48,56)(H,47,55,57)
InChIKeyIYZBHGZRLIMNQN-UHFFFAOYSA-N
MW820.39 g/mol
LogP4.94
Rot. Bonds9

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 162649755) has the molecular formula C44H50ClN9O5 and a molecular weight of 820.39 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
PubChem CID162649755
Molecular FormulaC44H50ClN9O5
Molecular Weight820.39 g/mol
Exact Mass819.36
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(c5cccc6nnn(C7CCC(=O)NC7=O)c(=O)c56)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C44H50ClN9O5/c1-43(2)41(44(3,4)42(43)59-31-13-10-29(25-46)32(45)24-31)48-38(56)28-8-11-30(12-9-28)52-22-20-51(21-23-52)26-27-16-18-53(19-17-27)34-7-5-6-33-37(34)40(58)54(50-49-33)35-14-15-36(55)47-39(35)57/h5-13,24,27,35,41-42H,14-23,26H2,1-4H3,(H,48,56)(H,47,55,57)
InChIKeyIYZBHGZRLIMNQN-UHFFFAOYSA-N
XLogP4.94
TPSA165.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.39
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]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-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (CID 162649755) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(c5cccc6nnn(C7CCC(=O)NC7=O)c(=O)c56)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-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is IYZBHGZRLIMNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClN9O5/c1-43(2)41(44(3,4)42(43)59-31-13-10-29(25-46)32(45)24-31)48-38(56)28-8-11-30(12-9-28)52-22-20-51(21-23-52)26-27-16-18-53(19-17-27)34-7-5-6-33-37(34)40(58)54(50-49-33)35-14-15-36(55)47-39(35)57/h5-13,24,27,35,41-42H,14-23,26H2,1-4H3,(H,48,56)(H,47,55,57).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 820.39 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162649755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).