N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

C42H46ClFN8O5 — CID 176841614

About N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176841614) has the molecular formula C42H46ClFN8O5 and a molecular weight of 797.33 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 176841614
• Molecular Formula: C42H46ClFN8O5
• Molecular Weight: 797.33 g/mol
• Exact Mass: 796.33
• IUPAC Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(c6cc(F)c7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C42H46ClFN8O5/c1-45-34-7-6-31(22-32(34)43)57-30-4-2-29(3-5-30)46-40(54)35-8-10-37(49-48-35)51-18-12-25(13-19-51)23-50-16-14-26(15-17-50)27-20-28-24-52(42(56)39(28)33(44)21-27)36-9-11-38(53)47-41(36)55/h6-8,10,20-22,25-26,29-30,36H,2-5,9,11-19,23-24H2,(H,46,54)(H,47,53,55)
• InChIKey: TWVASIZCJYCCNY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 141.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.33
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 176841614) is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(c6cc(F)c7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is TWVASIZCJYCCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClFN8O5/c1-45-34-7-6-31(22-32(34)43)57-30-4-2-29(3-5-30)46-40(54)35-8-10-37(49-48-35)51-18-12-25(13-19-51)23-50-16-14-26(15-17-50)27-20-28-24-52(42(56)39(28)33(44)21-27)36-9-11-38(53)47-41(36)55/h6-8,10,20-22,25-26,29-30,36H,2-5,9,11-19,23-24H2,(H,46,54)(H,47,53,55).

What are the key properties of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 797.33 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176841614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).