N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide

C44H51ClN10O5 — CID 176644843

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide (PubChem CID 176644843) has the molecular formula C44H51ClN10O5 and a molecular weight of 835.41 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 176644843
• Molecular Formula: C44H51ClN10O5
• Molecular Weight: 835.41 g/mol
• Exact Mass: 834.37
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide
• SMILES: CC1(C)C(NC(=O)c2cnc(N3CCCC(CN4CCN(c5ccc6c(=O)n([C@@H]7CCC(=O)NC7=O)ncc6c5)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C44H51ClN10O5/c1-43(2)40(44(3,4)41(43)60-32-9-7-28(22-46)34(45)21-32)51-37(57)30-23-47-42(48-24-30)54-14-5-6-27(13-15-54)26-52-16-18-53(19-17-52)31-8-10-33-29(20-31)25-49-55(39(33)59)35-11-12-36(56)50-38(35)58/h7-10,20-21,23-25,27,35,40-41H,5-6,11-19,26H2,1-4H3,(H,51,57)(H,50,56,58)/t27?,35-,40?,41?/m1/s1
• InChIKey: HYBYUOLKYBKSLW-JTRRUCFPSA-N
• XLogP: 4.73
• TPSA: 178.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.41
LogP ≤ 5	4.73
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]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide (CID 176644843) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide is CC1(C)C(NC(=O)c2cnc(N3CCCC(CN4CCN(c5ccc6c(=O)n([C@@H]7CCC(=O)NC7=O)ncc6c5)CC4)CC3)nc2)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]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide?

The InChIKey is HYBYUOLKYBKSLW-JTRRUCFPSA-N. The full InChI is InChI=1S/C44H51ClN10O5/c1-43(2)40(44(3,4)41(43)60-32-9-7-28(22-46)34(45)21-32)51-37(57)30-23-47-42(48-24-30)54-14-5-6-27(13-15-54)26-52-16-18-53(19-17-52)31-8-10-33-29(20-31)25-49-55(39(33)59)35-11-12-36(56)50-38(35)58/h7-10,20-21,23-25,27,35,40-41H,5-6,11-19,26H2,1-4H3,(H,51,57)(H,50,56,58)/t27?,35-,40?,41?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide has a molecular weight of 835.41 g/mol, XLogP of 4.73, 9 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]-2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azepan-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 176644843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).