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

C50H59ClN10O6 — CID 162648323

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 162648323) has the molecular formula C50H59ClN10O6 and a molecular weight of 931.54 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 162648323
• Molecular Formula: C50H59ClN10O6
• Molecular Weight: 931.54 g/mol
• Exact Mass: 930.43
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(C(=O)C5CCN(c6ccc7nnn(C8CCC(=O)NC8=O)c(=O)c7c6)CC5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C50H59ClN10O6/c1-49(2)47(50(3,4)48(49)67-37-11-7-34(29-52)39(51)28-37)54-43(63)32-5-8-35(9-6-32)59-25-23-57(24-26-59)30-31-15-19-60(20-16-31)45(65)33-17-21-58(22-18-33)36-10-12-40-38(27-36)46(66)61(56-55-40)41-13-14-42(62)53-44(41)64/h5-12,27-28,31,33,41,47-48H,13-26,30H2,1-4H3,(H,54,63)(H,53,62,64)
• InChIKey: NJFLCRMTZYULND-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 186.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
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-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (CID 162648323) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.

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

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(C(=O)C5CCN(c6ccc7nnn(C8CCC(=O)NC8=O)c(=O)c7c6)CC5)CC4)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-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is NJFLCRMTZYULND-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59ClN10O6/c1-49(2)47(50(3,4)48(49)67-37-11-7-34(29-52)39(51)28-37)54-43(63)32-5-8-35(9-6-32)59-25-23-57(24-26-59)30-31-15-19-60(20-16-31)45(65)33-17-21-58(22-18-33)36-10-12-40-38(27-36)46(66)61(56-55-40)41-13-14-42(62)53-44(41)64/h5-12,27-28,31,33,41,47-48H,13-26,30H2,1-4H3,(H,54,63)(H,53,62,64).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 931.54 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 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-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162648323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).