6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide

C44H47FN10O5 — CID 156663265

About 6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide

6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide (PubChem CID 156663265) has the molecular formula C44H47FN10O5 and a molecular weight of 814.92 g/mol. Its IUPAC name is 6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide
• PubChem CID: 156663265
• Molecular Formula: C44H47FN10O5
• Molecular Weight: 814.92 g/mol
• Exact Mass: 814.37
• IUPAC Name: 6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N([C@H]6CCC(=O)NC6=O)C7)CC5)CC4)nn3)CC2)c2cccnc12
• InChI: InChI=1S/C44H47FN10O5/c1-46-34-8-11-38(31-3-2-16-47-41(31)34)60-30-6-4-29(5-7-30)48-42(57)35-9-12-39(51-50-35)54-17-14-27(15-18-54)25-52-19-21-53(22-20-52)37-23-28-26-55(44(59)32(28)24-33(37)45)36-10-13-40(56)49-43(36)58/h2-3,8-9,11-12,16,23-24,27,29-30,36H,4-7,10,13-15,17-22,25-26H2,(H,48,57)(H,49,56,58)/t29?,30?,36-/m0/s1
• InChIKey: LEZYWADRXZFNAW-IRWDMBNXSA-N
• XLogP: 4.63
• TPSA: 157.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.92
LogP ≤ 5	4.63
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 6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide (CID 156663265) is 6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N([C@H]6CCC(=O)NC6=O)C7)CC5)CC4)nn3)CC2)c2cccnc12.

What is the InChIKey of 6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide?

The InChIKey is LEZYWADRXZFNAW-IRWDMBNXSA-N. The full InChI is InChI=1S/C44H47FN10O5/c1-46-34-8-11-38(31-3-2-16-47-41(31)34)60-30-6-4-29(5-7-30)48-42(57)35-9-12-39(51-50-35)54-17-14-27(15-18-54)25-52-19-21-53(22-20-52)37-23-28-26-55(44(59)32(28)24-33(37)45)36-10-13-40(56)49-43(36)58/h2-3,8-9,11-12,16,23-24,27,29-30,36H,4-7,10,13-15,17-22,25-26H2,(H,48,57)(H,49,56,58)/t29?,30?,36-/m0/s1.

What are the key properties of 6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide?

6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide has a molecular weight of 814.92 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[4-(8-isocyanoquinolin-5-yl)oxycyclohexyl]pyridazine-3-carboxamide is sourced from PubChem (CID 156663265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).