N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide

C38H38ClN7O7 — CID 158771112

About N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 158771112) has the molecular formula C38H38ClN7O7 and a molecular weight of 740.22 g/mol. Its IUPAC name is N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 158771112
• Molecular Formula: C38H38ClN7O7
• Molecular Weight: 740.22 g/mol
• Exact Mass: 739.25
• IUPAC Name: N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: C#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCN(CCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C38H38ClN7O7/c1-2-23-3-6-27(22-30(23)39)53-25-7-4-24(5-8-25)40-35(48)31-11-13-33(43-42-31)45-17-15-44(16-18-45)19-20-52-26-9-10-28-29(21-26)38(51)46(37(28)50)32-12-14-34(47)41-36(32)49/h1,3,6,9-11,13,21-22,24-25,32H,4-5,7-8,12,14-20H2,(H,40,48)(H,41,47,49)
• InChIKey: TUUVKDXJJGDWGM-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 163.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.22
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 158771112) is N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide is C#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCN(CCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nn3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide?

The InChIKey is TUUVKDXJJGDWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClN7O7/c1-2-23-3-6-27(22-30(23)39)53-25-7-4-24(5-8-25)40-35(48)31-11-13-33(43-42-31)45-17-15-44(16-18-45)19-20-52-26-9-10-28-29(21-26)38(51)46(37(28)50)32-12-14-34(47)41-36(32)49/h1,3,6,9-11,13,21-22,24-25,32H,4-5,7-8,12,14-20H2,(H,40,48)(H,41,47,49).

What are the key properties of N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 740.22 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-ethynylphenoxy)cyclohexyl]-6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 158771112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).