5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide

C46H49N9O6 — CID 159905080

About 5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide

5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide (PubChem CID 159905080) has the molecular formula C46H49N9O6 and a molecular weight of 823.96 g/mol. Its IUPAC name is 5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide
• PubChem CID: 159905080
• Molecular Formula: C46H49N9O6
• Molecular Weight: 823.96 g/mol
• Exact Mass: 823.38
• IUPAC Name: 5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)CC4)cn3)CC2)c2cccnc12
• InChI: InChI=1S/C46H49N9O6/c1-47-37-11-13-41(35-3-2-17-48-43(35)37)61-33-8-4-30(5-9-33)51-44(58)38-27-50-42(28-49-38)54-19-15-29(16-20-54)14-18-52-21-23-53(24-22-52)31-6-10-34-36(25-31)46(60)55(45(34)59)39-12-7-32(56)26-40(39)57/h2-3,6,10-11,13,17,25,27-30,33,39H,4-5,7-9,12,14-16,18-24,26H2,(H,51,58)
• InChIKey: NWLSXOXDXBZKJZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 162.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.96
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide?

The IUPAC name of 5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide (CID 159905080) is 5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide?

The canonical SMILES for 5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)CC4)cn3)CC2)c2cccnc12.

What is the InChIKey of 5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide?

The InChIKey is NWLSXOXDXBZKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N9O6/c1-47-37-11-13-41(35-3-2-17-48-43(35)37)61-33-8-4-30(5-9-33)51-44(58)38-27-50-42(28-49-38)54-19-15-29(16-20-54)14-18-52-21-23-53(24-22-52)31-6-10-34-36(25-31)46(60)55(45(34)59)39-12-7-32(56)26-40(39)57/h2-3,6,10-11,13,17,25,27-30,33,39H,4-5,7-9,12,14-16,18-24,26H2,(H,51,58).

What are the key properties of 5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide?

5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide has a molecular weight of 823.96 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyrazine-2-carboxamide is sourced from PubChem (CID 159905080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).