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

C51H61ClN10O6 — CID 162660231

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCC4CCN(C(=O)C5CCN(c6ccc7nnn(C8CCC(=O)NC8=O)c(=O)c7c6)CC5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C51H61ClN10O6/c1-50(2)48(51(3,4)49(50)68-38-11-7-35(31-53)40(52)30-38)55-44(64)33-5-8-36(9-6-33)60-27-25-58(26-28-60)20-15-32-16-21-61(22-17-32)46(66)34-18-23-59(24-19-34)37-10-12-41-39(29-37)47(67)62(57-56-41)42-13-14-43(63)54-45(42)65/h5-12,29-30,32,34,42,48-49H,13-28H2,1-4H3,(H,55,64)(H,54,63,65)
InChIKeyWQMZFAMKPZZVMS-UHFFFAOYSA-N
MW945.57 g/mol
LogP5.57
Rot. Bonds11

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide (PubChem CID 162660231) has the molecular formula C51H61ClN10O6 and a molecular weight of 945.57 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]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-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide
PubChem CID162660231
Molecular FormulaC51H61ClN10O6
Molecular Weight945.57 g/mol
Exact Mass944.45
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCC4CCN(C(=O)C5CCN(c6ccc7nnn(C8CCC(=O)NC8=O)c(=O)c7c6)CC5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C51H61ClN10O6/c1-50(2)48(51(3,4)49(50)68-38-11-7-35(31-53)40(52)30-38)55-44(64)33-5-8-36(9-6-33)60-27-25-58(26-28-60)20-15-32-16-21-61(22-17-32)46(66)34-18-23-59(24-19-34)37-10-12-41-39(29-37)47(67)62(57-56-41)42-13-14-43(63)54-45(42)65/h5-12,29-30,32,34,42,48-49H,13-28H2,1-4H3,(H,55,64)(H,54,63,65)
InChIKeyWQMZFAMKPZZVMS-UHFFFAOYSA-N
XLogP5.57
TPSA186.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.57
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]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-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]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-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide (CID 162660231) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]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-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]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-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCC4CCN(C(=O)C5CCN(c6ccc7nnn(C8CCC(=O)NC8=O)c(=O)c7c6)CC5)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-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide?
The InChIKey is WQMZFAMKPZZVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61ClN10O6/c1-50(2)48(51(3,4)49(50)68-38-11-7-35(31-53)40(52)30-38)55-44(64)33-5-8-36(9-6-33)60-27-25-58(26-28-60)20-15-32-16-21-61(22-17-32)46(66)34-18-23-59(24-19-34)37-10-12-41-39(29-37)47(67)62(57-56-41)42-13-14-43(63)54-45(42)65/h5-12,29-30,32,34,42,48-49H,13-28H2,1-4H3,(H,55,64)(H,54,63,65).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide has a molecular weight of 945.57 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 13 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-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162660231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).