N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide

C42H45ClN10O5 — CID 153467047

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 153467047) has the molecular formula C42H45ClN10O5 and a molecular weight of 805.34 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 153467047
• Molecular Formula: C42H45ClN10O5
• Molecular Weight: 805.34 g/mol
• Exact Mass: 804.33
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCN(CCc4cn(-c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)nn4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C42H45ClN10O5/c1-41(2)39(42(3,4)40(41)58-30-8-5-25(21-44)32(43)20-30)47-36(55)26-6-11-34(45-22-26)51-17-15-50(16-18-51)14-13-28-24-53(49-48-28)29-7-9-31-27(19-29)23-52(38(31)57)33-10-12-35(54)46-37(33)56/h5-9,11,19-20,22,24,33,39-40H,10,12-18,23H2,1-4H3,(H,47,55)(H,46,54,56)
• InChIKey: VTDKRNANIBUQBZ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 178.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.34
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide (CID 153467047) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCc4cn(-c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)nn4)CC3)nc2)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]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is VTDKRNANIBUQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45ClN10O5/c1-41(2)39(42(3,4)40(41)58-30-8-5-25(21-44)32(43)20-30)47-36(55)26-6-11-34(45-22-26)51-17-15-50(16-18-51)14-13-28-24-53(49-48-28)29-7-9-31-27(19-29)23-52(38(31)57)33-10-12-35(54)46-37(33)56/h5-9,11,19-20,22,24,33,39-40H,10,12-18,23H2,1-4H3,(H,47,55)(H,46,54,56).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 805.34 g/mol, XLogP of 3.93, 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]-6-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]ethyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 153467047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).