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-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

C44H50ClN9O5 — CID 162653699

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-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(c5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C44H50ClN9O5/c1-43(2)41(44(3,4)42(43)59-32-11-7-29(25-46)34(45)24-32)48-38(56)28-5-8-30(9-6-28)53-21-19-51(20-22-53)26-27-15-17-52(18-16-27)31-10-12-35-33(23-31)40(58)54(50-49-35)36-13-14-37(55)47-39(36)57/h5-12,23-24,27,36,41-42H,13-22,26H2,1-4H3,(H,48,56)(H,47,55,57)
InChIKeyMJUPFVVSYYCQSU-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-6-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-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 162653699) 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-6-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-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
PubChem CID162653699
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-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(c5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C44H50ClN9O5/c1-43(2)41(44(3,4)42(43)59-32-11-7-29(25-46)34(45)24-32)48-38(56)28-5-8-30(9-6-28)53-21-19-51(20-22-53)26-27-15-17-52(18-16-27)31-10-12-35-33(23-31)40(58)54(50-49-35)36-13-14-37(55)47-39(36)57/h5-12,23-24,27,36,41-42H,13-22,26H2,1-4H3,(H,48,56)(H,47,55,57)
InChIKeyMJUPFVVSYYCQSU-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-6-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-6-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-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (CID 162653699) 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-6-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-6-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-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(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-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is MJUPFVVSYYCQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClN9O5/c1-43(2)41(44(3,4)42(43)59-32-11-7-29(25-46)34(45)24-32)48-38(56)28-5-8-30(9-6-28)53-21-19-51(20-22-53)26-27-15-17-52(18-16-27)31-10-12-35-33(23-31)40(58)54(50-49-35)36-13-14-37(55)47-39(36)57/h5-12,23-24,27,36,41-42H,13-22,26H2,1-4H3,(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-6-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-6-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-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162653699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).