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

C45H52ClN9O5 — CID 162651797

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCC4CCN(c5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C45H52ClN9O5/c1-44(2)42(45(3,4)43(44)60-33-11-7-30(27-47)35(46)26-33)49-39(57)29-5-8-31(9-6-29)54-23-21-52(22-24-54)18-15-28-16-19-53(20-17-28)32-10-12-36-34(25-32)41(59)55(51-50-36)37-13-14-38(56)48-40(37)58/h5-12,25-26,28,37,42-43H,13-24H2,1-4H3,(H,49,57)(H,48,56,58)
InChIKeyKSHQLMZGFCRZRT-UHFFFAOYSA-N
MW834.42 g/mol
LogP5.33
Rot. Bonds10

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide (PubChem CID 162651797) has the molecular formula C45H52ClN9O5 and a molecular weight of 834.42 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide
PubChem CID162651797
Molecular FormulaC45H52ClN9O5
Molecular Weight834.42 g/mol
Exact Mass833.38
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCC4CCN(c5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C45H52ClN9O5/c1-44(2)42(45(3,4)43(44)60-33-11-7-30(27-47)35(46)26-33)49-39(57)29-5-8-31(9-6-29)54-23-21-52(22-24-54)18-15-28-16-19-53(20-17-28)32-10-12-36-34(25-32)41(59)55(51-50-36)37-13-14-38(56)48-40(37)58/h5-12,25-26,28,37,42-43H,13-24H2,1-4H3,(H,49,57)(H,48,56,58)
InChIKeyKSHQLMZGFCRZRT-UHFFFAOYSA-N
XLogP5.33
TPSA165.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.42
LogP ≤ 55.33
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-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]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-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide (CID 162651797) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]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-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCC4CCN(c5ccc6nnn(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-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide?
The InChIKey is KSHQLMZGFCRZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClN9O5/c1-44(2)42(45(3,4)43(44)60-33-11-7-30(27-47)35(46)26-33)49-39(57)29-5-8-31(9-6-29)54-23-21-52(22-24-54)18-15-28-16-19-53(20-17-28)32-10-12-36-34(25-32)41(59)55(51-50-36)37-13-14-38(56)48-40(37)58/h5-12,25-26,28,37,42-43H,13-24H2,1-4H3,(H,49,57)(H,48,56,58).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide has a molecular weight of 834.42 g/mol, XLogP of 5.33, 10 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-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162651797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).