N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide

C41H41ClFN9O6 — CID 167417345

About N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide (PubChem CID 167417345) has the molecular formula C41H41ClFN9O6 and a molecular weight of 810.29 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 167417345
• Molecular Formula: C41H41ClFN9O6
• Molecular Weight: 810.29 g/mol
• Exact Mass: 809.29
• IUPAC Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CC5(CC(N6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)C4)cn3)CC2)cc1Cl
• InChI: InChI=1S/C41H41ClFN9O6/c1-44-31-7-6-26(14-29(31)42)58-25-4-2-23(3-5-25)47-37(54)32-19-46-35(20-45-32)51-21-41(22-51)17-24(18-41)49-10-12-50(13-11-49)34-16-28-27(15-30(34)43)39(56)52(40(28)57)33-8-9-36(53)48-38(33)55/h6-7,14-16,19-20,23-25,33H,2-5,8-13,17-18,21-22H2,(H,47,54)(H,48,53,55)
• InChIKey: KPFDAHHIKMXCIU-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 161.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.29
LogP ≤ 5	4.13
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-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide (CID 167417345) is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CC5(CC(N6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)C4)cn3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide?

The InChIKey is KPFDAHHIKMXCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClFN9O6/c1-44-31-7-6-26(14-29(31)42)58-25-4-2-23(3-5-25)47-37(54)32-19-46-35(20-45-32)51-21-41(22-51)17-24(18-41)49-10-12-50(13-11-49)34-16-28-27(15-30(34)43)39(56)52(40(28)57)33-8-9-36(53)48-38(33)55/h6-7,14-16,19-20,23-25,33H,2-5,8-13,17-18,21-22H2,(H,47,54)(H,48,53,55).

What are the key properties of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide?

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide has a molecular weight of 810.29 g/mol, XLogP of 4.13, 8 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-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 167417345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).