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

C44H47ClFN9O6 — CID 177076942

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

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 177076942) has the molecular formula C44H47ClFN9O6 and a molecular weight of 852.37 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 177076942
• Molecular Formula: C44H47ClFN9O6
• Molecular Weight: 852.37 g/mol
• Exact Mass: 851.33
• IUPAC Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CC6(CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)cn3)CC2)cc1Cl
• InChI: InChI=1S/C44H47ClFN9O6/c1-47-34-7-6-29(18-32(34)45)61-28-4-2-27(3-5-28)50-40(57)35-21-49-38(22-48-35)54-14-10-26(11-15-54)23-52-24-44(25-52)12-16-53(17-13-44)37-20-31-30(19-33(37)46)42(59)55(43(31)60)36-8-9-39(56)51-41(36)58/h6-7,18-22,26-28,36H,2-5,8-17,23-25H2,(H,50,57)(H,51,56,58)
• InChIKey: DLDPEMBKRLYPGE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 161.74 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	852.37
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]-5-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide (CID 177076942) is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CC6(CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)cn3)CC2)cc1Cl.

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

The InChIKey is DLDPEMBKRLYPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClFN9O6/c1-47-34-7-6-29(18-32(34)45)61-28-4-2-27(3-5-28)50-40(57)35-21-49-38(22-48-35)54-14-10-26(11-15-54)23-52-24-44(25-52)12-16-53(17-13-44)37-20-31-30(19-33(37)46)42(59)55(43(31)60)36-8-9-39(56)51-41(36)58/h6-7,18-22,26-28,36H,2-5,8-17,23-25H2,(H,50,57)(H,51,56,58).

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

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 852.37 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-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 177076942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).