1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide

C46H50ClN11O8 — CID 162767746

About 1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide

1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide (PubChem CID 162767746) has the molecular formula C46H50ClN11O8 and a molecular weight of 920.43 g/mol. Its IUPAC name is 1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide
• PubChem CID: 162767746
• Molecular Formula: C46H50ClN11O8
• Molecular Weight: 920.43 g/mol
• Exact Mass: 919.35
• IUPAC Name: 1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide
• SMILES: CC1(C)C(NC(=O)c2ccc(-n3cc(CCOCCOCCN4C(=O)CCC(n5nnc6ccc(N7CC(C(N)=O)C7)cc6c5=O)C4=O)nn3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C46H50ClN11O8/c1-45(2)43(46(3,4)44(45)66-33-11-7-28(23-48)35(47)22-33)50-40(61)27-5-8-31(9-6-27)57-26-30(51-53-57)15-17-64-19-20-65-18-16-56-38(59)14-13-37(42(56)63)58-41(62)34-21-32(10-12-36(34)52-54-58)55-24-29(25-55)39(49)60/h5-12,21-22,26,29,37,43-44H,13-20,24-25H2,1-4H3,(H2,49,60)(H,50,61)
• InChIKey: OXIBRAXULKCGHW-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 242.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.43
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide?

The IUPAC name of 1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide (CID 162767746) is 1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide.

What is the SMILES notation for 1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide?

The canonical SMILES for 1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(-n3cc(CCOCCOCCN4C(=O)CCC(n5nnc6ccc(N7CC(C(N)=O)C7)cc6c5=O)C4=O)nn3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of 1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide?

The InChIKey is OXIBRAXULKCGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClN11O8/c1-45(2)43(46(3,4)44(45)66-33-11-7-28(23-48)35(47)22-33)50-40(61)27-5-8-31(9-6-27)57-26-30(51-53-57)15-17-64-19-20-65-18-16-56-38(59)14-13-37(42(56)63)58-41(62)34-21-32(10-12-36(34)52-54-58)55-24-29(25-55)39(49)60/h5-12,21-22,26,29,37,43-44H,13-20,24-25H2,1-4H3,(H2,49,60)(H,50,61).

What are the key properties of 1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide?

1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide has a molecular weight of 920.43 g/mol, XLogP of 3.40, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[2-[2-[2-[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]ethoxy]ethoxy]ethyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide is sourced from PubChem (CID 162767746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).