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

C42H47ClN8O5 — CID 176841333

About N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-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)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176841333) has the molecular formula C42H47ClN8O5 and a molecular weight of 779.34 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-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)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 176841333
• Molecular Formula: C42H47ClN8O5
• Molecular Weight: 779.34 g/mol
• Exact Mass: 778.34
• IUPAC Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-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(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C42H47ClN8O5/c1-44-35-9-7-32(23-34(35)43)56-31-5-3-30(4-6-31)45-40(53)36-10-12-38(48-47-36)50-20-14-26(15-21-50)24-49-18-16-27(17-19-49)28-2-8-33-29(22-28)25-51(42(33)55)37-11-13-39(52)46-41(37)54/h2,7-10,12,22-23,26-27,30-31,37H,3-6,11,13-21,24-25H2,(H,45,53)(H,46,52,54)
• InChIKey: CDSCUJIVSSYZHA-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 141.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.34
LogP ≤ 5	5.66
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)-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)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 176841333) is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-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)-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)-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(c6ccc7c(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)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is CDSCUJIVSSYZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClN8O5/c1-44-35-9-7-32(23-34(35)43)56-31-5-3-30(4-6-31)45-40(53)36-10-12-38(48-47-36)50-20-14-26(15-21-50)24-49-18-16-27(17-19-49)28-2-8-33-29(22-28)25-51(42(33)55)37-11-13-39(52)46-41(37)54/h2,7-10,12,22-23,26-27,30-31,37H,3-6,11,13-21,24-25H2,(H,45,53)(H,46,52,54).

What are the key properties of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-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)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 779.34 g/mol, XLogP of 5.66, 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)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176841333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).