N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide

C44H49ClN8O5 — CID 169012808

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide (PubChem CID 169012808) has the molecular formula C44H49ClN8O5 and a molecular weight of 805.38 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide
• PubChem CID: 169012808
• Molecular Formula: C44H49ClN8O5
• Molecular Weight: 805.38 g/mol
• Exact Mass: 804.35
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5ccc6c(=O)n([C@@H]7CCC(=O)NC7=O)ncc6c5)CC4)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C44H49ClN8O5/c1-43(2)41(44(3,4)42(43)58-33-11-7-29(23-46)35(45)22-33)49-38(55)28-5-8-31(9-6-28)52-16-15-27(26-52)25-50-17-19-51(20-18-50)32-10-12-34-30(21-32)24-47-53(40(34)57)36-13-14-37(54)48-39(36)56/h5-12,21-22,24,27,36,41-42H,13-20,25-26H2,1-4H3,(H,49,55)(H,48,54,56)/t27?,36-,41?,42?/m1/s1
• InChIKey: WJPARMQIKSLFAA-OUCHUFIUSA-N
• XLogP: 5.16
• TPSA: 152.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.38
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide (CID 169012808) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5ccc6c(=O)n([C@@H]7CCC(=O)NC7=O)ncc6c5)CC4)C3)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-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide?

The InChIKey is WJPARMQIKSLFAA-OUCHUFIUSA-N. The full InChI is InChI=1S/C44H49ClN8O5/c1-43(2)41(44(3,4)42(43)58-33-11-7-29(23-46)35(45)22-33)49-38(55)28-5-8-31(9-6-28)52-16-15-27(26-52)25-50-17-19-51(20-18-50)32-10-12-34-30(21-32)24-47-53(40(34)57)36-13-14-37(54)48-39(36)56/h5-12,21-22,24,27,36,41-42H,13-20,25-26H2,1-4H3,(H,49,55)(H,48,54,56)/t27?,36-,41?,42?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide has a molecular weight of 805.38 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 169012808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).