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

C43H42ClN7O7 — CID 162767703

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide (PubChem CID 162767703) has the molecular formula C43H42ClN7O7 and a molecular weight of 804.30 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide
• PubChem CID: 162767703
• Molecular Formula: C43H42ClN7O7
• Molecular Weight: 804.30 g/mol
• Exact Mass: 803.28
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(C#CC3CCN(C(=O)COc4ccc5nnn(C6CCC(=O)NC6=O)c(=O)c5c4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C43H42ClN7O7/c1-42(2)40(43(3,4)41(42)58-30-12-11-28(23-45)32(44)22-30)47-37(54)27-9-7-25(8-10-27)5-6-26-17-19-50(20-18-26)36(53)24-57-29-13-14-33-31(21-29)39(56)51(49-48-33)34-15-16-35(52)46-38(34)55/h7-14,21-22,26,34,40-41H,15-20,24H2,1-4H3,(H,47,54)(H,46,52,55)
• InChIKey: NXLBRMUDRCLTRZ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 185.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.30
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide (CID 162767703) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide is CC1(C)C(NC(=O)c2ccc(C#CC3CCN(C(=O)COc4ccc5nnn(C6CCC(=O)NC6=O)c(=O)c5c4)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-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide?

The InChIKey is NXLBRMUDRCLTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42ClN7O7/c1-42(2)40(43(3,4)41(42)58-30-12-11-28(23-45)32(44)22-30)47-37(54)27-9-7-25(8-10-27)5-6-26-17-19-50(20-18-26)36(53)24-57-29-13-14-33-31(21-29)39(56)51(49-48-33)34-15-16-35(52)46-38(34)55/h7-14,21-22,26,34,40-41H,15-20,24H2,1-4H3,(H,47,54)(H,46,52,55).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide has a molecular weight of 804.30 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]oxy]acetyl]piperidin-4-yl]ethynyl]benzamide is sourced from PubChem (CID 162767703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).