N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

C43H48ClN9O5 — CID 176841528

About N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176841528) has the molecular formula C43H48ClN9O5 and a molecular weight of 806.37 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 176841528
• Molecular Formula: C43H48ClN9O5
• Molecular Weight: 806.37 g/mol
• Exact Mass: 805.35
• IUPAC Name: N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5C6CCC5CN(c5ccc7c(c5)CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C43H48ClN9O5/c1-45-36-11-9-33(21-35(36)44)58-32-7-2-28(3-8-32)46-41(55)37-12-14-39(49-48-37)50-18-16-26(17-19-50)22-52-30-4-5-31(52)25-51(24-30)29-6-10-34-27(20-29)23-53(43(34)57)38-13-15-40(54)47-42(38)56/h6,9-12,14,20-21,26,28,30-32,38H,2-5,7-8,13,15-19,22-25H2,(H,46,55)(H,47,54,56)
• InChIKey: WIJOULLCGIKVIS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 144.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.37
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 176841528) is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5C6CCC5CN(c5ccc7c(c5)CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)nn3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is WIJOULLCGIKVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48ClN9O5/c1-45-36-11-9-33(21-35(36)44)58-32-7-2-28(3-8-32)46-41(55)37-12-14-39(49-48-37)50-18-16-26(17-19-50)22-52-30-4-5-31(52)25-51(24-30)29-6-10-34-27(20-29)23-53(43(34)57)38-13-15-40(54)47-42(38)56/h6,9-12,14,20-21,26,28,30-32,38H,2-5,7-8,13,15-19,22-25H2,(H,46,55)(H,47,54,56).

What are the key properties of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 806.37 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-6-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176841528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).