N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide

C44H49ClN8O6 — CID 167417433

About N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide (PubChem CID 167417433) has the molecular formula C44H49ClN8O6 and a molecular weight of 821.38 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide
• PubChem CID: 167417433
• Molecular Formula: C44H49ClN8O6
• Molecular Weight: 821.38 g/mol
• Exact Mass: 820.35
• IUPAC Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccn(C4CCC(CN5CCC6(CC5)CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)CC4)n3)CC2)cc1Cl
• InChI: InChI=1S/C44H49ClN8O6/c1-46-36-13-11-32(23-35(36)45)59-31-9-4-28(5-10-31)47-40(55)37-16-19-52(49-37)29-6-2-27(3-7-29)24-50-20-17-44(18-21-50)25-51(26-44)30-8-12-33-34(22-30)43(58)53(42(33)57)38-14-15-39(54)48-41(38)56/h8,11-13,16,19,22-23,27-29,31,38H,2-7,9-10,14-15,17-18,20-21,24-26H2,(H,47,55)(H,48,54,56)
• InChIKey: LVEOFXKKQFUUPL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 150.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.38
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide (CID 167417433) is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccn(C4CCC(CN5CCC6(CC5)CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)CC4)n3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide?

The InChIKey is LVEOFXKKQFUUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClN8O6/c1-46-36-13-11-32(23-35(36)45)59-31-9-4-28(5-10-31)47-40(55)37-16-19-52(49-37)29-6-2-27(3-7-29)24-50-20-17-44(18-21-50)25-51(26-44)30-8-12-33-34(22-30)43(58)53(42(33)57)38-14-15-39(54)48-41(38)56/h8,11-13,16,19,22-23,27-29,31,38H,2-7,9-10,14-15,17-18,20-21,24-26H2,(H,47,55)(H,48,54,56).

What are the key properties of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide?

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide has a molecular weight of 821.38 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazole-3-carboxamide is sourced from PubChem (CID 167417433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).