N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

C37H43N5O2 — CID 169272710

About N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169272710) has the molecular formula C37H43N5O2 and a molecular weight of 589.78 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 169272710
• Molecular Formula: C37H43N5O2
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.34
• IUPAC Name: N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: CCOc1cccc(C#Cc2ccccc2CN2CCN(c3ccc(C(=O)NCC45CC6CC(CC(C6)C4)C5)nn3)CC2)c1
• InChI: InChI=1S/C37H43N5O2/c1-2-44-33-9-5-6-27(21-33)10-11-31-7-3-4-8-32(31)25-41-14-16-42(17-15-41)35-13-12-34(39-40-35)36(43)38-26-37-22-28-18-29(23-37)20-30(19-28)24-37/h3-9,12-13,21,28-30H,2,14-20,22-26H2,1H3,(H,38,43)
• InChIKey: NUVZTSRWAYAKMN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169272710) is N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is CCOc1cccc(C#Cc2ccccc2CN2CCN(c3ccc(C(=O)NCC45CC6CC(CC(C6)C4)C5)nn3)CC2)c1.

What is the InChIKey of N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?

The InChIKey is NUVZTSRWAYAKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O2/c1-2-44-33-9-5-6-27(21-33)10-11-31-7-3-4-8-32(31)25-41-14-16-42(17-15-41)35-13-12-34(39-40-35)36(43)38-26-37-22-28-18-29(23-37)20-30(19-28)24-37/h3-9,12-13,21,28-30H,2,14-20,22-26H2,1H3,(H,38,43).

What are the key properties of N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?

N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 589.78 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169272710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).