N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide

C53H63ClN10O6 — CID 162644226

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide (PubChem CID 162644226) has the molecular formula C53H63ClN10O6 and a molecular weight of 971.60 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide
• PubChem CID: 162644226
• Molecular Formula: C53H63ClN10O6
• Molecular Weight: 971.60 g/mol
• Exact Mass: 970.46
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide
• SMILES: CN1C(=O)CCC(n2nnc3ccc(N4CCC(C(=O)N5CCC6(CC5)CC(N5CCN(c7ccc(C(=O)NC8C(C)(C)C(Oc9ccc(C#N)c(Cl)c9)C8(C)C)cc7)CC5)C6)CC4)cc3c2=O)C1=O
• InChI: InChI=1S/C53H63ClN10O6/c1-51(2)49(52(3,4)50(51)70-39-12-8-35(32-55)41(54)29-39)56-45(66)33-6-9-36(10-7-33)61-24-26-62(27-25-61)38-30-53(31-38)18-22-63(23-19-53)46(67)34-16-20-60(21-17-34)37-11-13-42-40(28-37)47(68)64(58-57-42)43-14-15-44(65)59(5)48(43)69/h6-13,28-29,34,38,43,49-50H,14-27,30-31H2,1-5H3,(H,56,66)
• InChIKey: CPMFRFCBGWXUAD-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 177.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.60
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide (CID 162644226) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide is CN1C(=O)CCC(n2nnc3ccc(N4CCC(C(=O)N5CCC6(CC5)CC(N5CCN(c7ccc(C(=O)NC8C(C)(C)C(Oc9ccc(C#N)c(Cl)c9)C8(C)C)cc7)CC5)C6)CC4)cc3c2=O)C1=O.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide?

The InChIKey is CPMFRFCBGWXUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63ClN10O6/c1-51(2)49(52(3,4)50(51)70-39-12-8-35(32-55)41(54)29-39)56-45(66)33-6-9-36(10-7-33)61-24-26-62(27-25-61)38-30-53(31-38)18-22-63(23-19-53)46(67)34-16-20-60(21-17-34)37-11-13-42-40(28-37)47(68)64(58-57-42)43-14-15-44(65)59(5)48(43)69/h6-13,28-29,34,38,43,49-50H,14-27,30-31H2,1-5H3,(H,56,66).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide has a molecular weight of 971.60 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 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-[7-[1-[3-(1-methyl-2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162644226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).