N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide

C45H46ClFN8O6 — CID 166981152

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide (PubChem CID 166981152) has the molecular formula C45H46ClFN8O6 and a molecular weight of 849.36 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide
• PubChem CID: 166981152
• Molecular Formula: C45H46ClFN8O6
• Molecular Weight: 849.36 g/mol
• Exact Mass: 848.32
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CC5(CC=C(CC6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C45H46ClFN8O6/c46-34-20-31(4-1-28(34)23-48)61-30-5-2-29(3-6-30)49-41(57)36-7-9-39(52-51-36)54-24-45(25-54)15-11-26(12-16-45)19-27-13-17-53(18-14-27)38-22-33-32(21-35(38)47)43(59)55(44(33)60)37-8-10-40(56)50-42(37)58/h1,4,7,9,11,20-22,27,29-30,37H,2-3,5-6,8,10,12-19,24-25H2,(H,49,57)(H,50,56,58)
• InChIKey: ORTCKXAASOBLJA-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 177.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.36
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide (CID 166981152) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CC5(CC=C(CC6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)nn3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide?

The InChIKey is ORTCKXAASOBLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46ClFN8O6/c46-34-20-31(4-1-28(34)23-48)61-30-5-2-29(3-6-30)49-41(57)36-7-9-39(52-51-36)54-24-45(25-54)15-11-26(12-16-45)19-27-13-17-53(18-14-27)38-22-33-32(21-35(38)47)43(59)55(44(33)60)37-8-10-40(56)50-42(37)58/h1,4,7,9,11,20-22,27,29-30,37H,2-3,5-6,8,10,12-19,24-25H2,(H,49,57)(H,50,56,58).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide has a molecular weight of 849.36 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 166981152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).