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

C42H47ClN10O5 — CID 170070581

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 170070581) has the molecular formula C42H47ClN10O5 and a molecular weight of 807.36 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 170070581
• Molecular Formula: C42H47ClN10O5
• Molecular Weight: 807.36 g/mol
• Exact Mass: 806.34
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CC1(C)C(NC(=O)c2cnc(N3CC[C@H](CN4CCN(c5ccc6c(=O)n(C7CCC(=O)NC7=O)ncc6c5)CC4)C3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C42H47ClN10O5/c1-41(2)38(42(3,4)39(41)58-30-7-5-26(19-44)32(43)18-30)49-35(55)28-20-45-40(46-21-28)52-12-11-25(24-52)23-50-13-15-51(16-14-50)29-6-8-31-27(17-29)22-47-53(37(31)57)33-9-10-34(54)48-36(33)56/h5-8,17-18,20-22,25,33,38-39H,9-16,23-24H2,1-4H3,(H,49,55)(H,48,54,56)/t25-,33?,38?,39?/m1/s1
• InChIKey: UNSJEGMWIBVHAX-JXEYGXIKSA-N
• XLogP: 3.95
• TPSA: 178.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.36
LogP ≤ 5	3.95
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-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 170070581) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide is CC1(C)C(NC(=O)c2cnc(N3CC[C@H](CN4CCN(c5ccc6c(=O)n(C7CCC(=O)NC7=O)ncc6c5)CC4)C3)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-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is UNSJEGMWIBVHAX-JXEYGXIKSA-N. The full InChI is InChI=1S/C42H47ClN10O5/c1-41(2)38(42(3,4)39(41)58-30-7-5-26(19-44)32(43)18-30)49-35(55)28-20-45-40(46-21-28)52-12-11-25(24-52)23-50-13-15-51(16-14-50)29-6-8-31-27(17-29)22-47-53(37(31)57)33-9-10-34(54)48-36(33)56/h5-8,17-18,20-22,25,33,38-39H,9-16,23-24H2,1-4H3,(H,49,55)(H,48,54,56)/t25-,33?,38?,39?/m1/s1.

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 807.36 g/mol, XLogP of 3.95, 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-[(3R)-3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 170070581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).