6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide

C46H50ClN9O5 — CID 162767857

About 6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide

6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide (PubChem CID 162767857) has the molecular formula C46H50ClN9O5 and a molecular weight of 844.42 g/mol. Its IUPAC name is 6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 162767857
• Molecular Formula: C46H50ClN9O5
• Molecular Weight: 844.42 g/mol
• Exact Mass: 843.36
• IUPAC Name: 6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1C(=O)CCC(n2nnc3cc(N4CCC(CN5CCC(C#Cc6ccc(C(N)=O)cn6)CC5)CC4)ccc3c2=O)C1=O
• InChI: InChI=1S/C46H50ClN9O5/c1-45(2)43(46(3,4)44(45)61-34-11-7-30(25-48)36(47)24-34)55-39(57)14-13-38(42(55)60)56-41(59)35-12-10-33(23-37(35)51-52-56)54-21-17-29(18-22-54)27-53-19-15-28(16-20-53)5-8-32-9-6-31(26-50-32)40(49)58/h6-7,9-12,23-24,26,28-29,38,43-44H,13-22,27H2,1-4H3,(H2,49,58)
• InChIKey: LWBGOJNJNUTWBZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 180.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.42
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of 6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide (CID 162767857) is 6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1C(=O)CCC(n2nnc3cc(N4CCC(CN5CCC(C#Cc6ccc(C(N)=O)cn6)CC5)CC4)ccc3c2=O)C1=O.

What is the InChIKey of 6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide?

The InChIKey is LWBGOJNJNUTWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClN9O5/c1-45(2)43(46(3,4)44(45)61-34-11-7-30(25-48)36(47)24-34)55-39(57)14-13-38(42(55)60)56-41(59)35-12-10-33(23-37(35)51-52-56)54-21-17-29(18-22-54)27-53-19-15-28(16-20-53)5-8-32-9-6-31(26-50-32)40(49)58/h6-7,9-12,23-24,26,28-29,38,43-44H,13-22,27H2,1-4H3,(H2,49,58).

What are the key properties of 6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide?

6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide has a molecular weight of 844.42 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-[[1-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 162767857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).