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

C48H57ClN10O6 — CID 174166487

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[4-[[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]benzamide (PubChem CID 174166487) has the molecular formula C48H57ClN10O6 and a molecular weight of 905.50 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[4-[[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[4-[[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 174166487
• Molecular Formula: C48H57ClN10O6
• Molecular Weight: 905.50 g/mol
• Exact Mass: 904.42
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[4-[[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(CCN3CCN(CC4CCN(C(=O)CNc5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C48H57ClN10O6/c1-47(2)45(48(3,4)46(47)65-35-11-9-33(27-50)37(49)26-35)53-42(62)32-7-5-30(6-8-32)15-18-56-21-23-57(24-22-56)29-31-16-19-58(20-17-31)41(61)28-51-34-10-12-38-36(25-34)44(64)59(55-54-38)39-13-14-40(60)52-43(39)63/h5-12,25-26,31,39,45-46,51H,13-24,28-29H2,1-4H3,(H,53,62)(H,52,60,63)
• InChIKey: WTDBDZMDVNOUCQ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 194.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
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-[2-[4-[[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[4-[[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]benzamide (CID 174166487) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[4-[[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]benzamide.

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

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[4-[[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]benzamide is CC1(C)C(NC(=O)c2ccc(CCN3CCN(CC4CCN(C(=O)CNc5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)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-[2-[4-[[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]benzamide?

The InChIKey is WTDBDZMDVNOUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57ClN10O6/c1-47(2)45(48(3,4)46(47)65-35-11-9-33(27-50)37(49)26-35)53-42(62)32-7-5-30(6-8-32)15-18-56-21-23-57(24-22-56)29-31-16-19-58(20-17-31)41(61)28-51-34-10-12-38-36(25-34)44(64)59(55-54-38)39-13-14-40(60)52-43(39)63/h5-12,25-26,31,39,45-46,51H,13-24,28-29H2,1-4H3,(H,53,62)(H,52,60,63).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[4-[[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 905.50 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 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-[2-[4-[[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 174166487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).