N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide

C35H44N6O3 — CID 169272358

About N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide

N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide (PubChem CID 169272358) has the molecular formula C35H44N6O3 and a molecular weight of 596.78 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
• PubChem CID: 169272358
• Molecular Formula: C35H44N6O3
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.35
• IUPAC Name: N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
• SMILES: CCOc1cc(CN2CCN(c3ccc(C(=O)N(C)CC45CC6CC(CC(C6)C4)C5)nn3)CC2)cc(-c2cncc(O)c2)c1
• InChI: InChI=1S/C35H44N6O3/c1-3-44-31-14-27(13-28(16-31)29-15-30(42)21-36-20-29)22-40-6-8-41(9-7-40)33-5-4-32(37-38-33)34(43)39(2)23-35-17-24-10-25(18-35)12-26(11-24)19-35/h4-5,13-16,20-21,24-26,42H,3,6-12,17-19,22-23H2,1-2H3
• InChIKey: WAKAYFOOQWXCOW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?

The IUPAC name of N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide (CID 169272358) is N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide.

What is the SMILES notation for N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?

The canonical SMILES for N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide is CCOc1cc(CN2CCN(c3ccc(C(=O)N(C)CC45CC6CC(CC(C6)C4)C5)nn3)CC2)cc(-c2cncc(O)c2)c1.

What is the InChIKey of N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?

The InChIKey is WAKAYFOOQWXCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O3/c1-3-44-31-14-27(13-28(16-31)29-15-30(42)21-36-20-29)22-40-6-8-41(9-7-40)33-5-4-32(37-38-33)34(43)39(2)23-35-17-24-10-25(18-35)12-26(11-24)19-35/h4-5,13-16,20-21,24-26,42H,3,6-12,17-19,22-23H2,1-2H3.

What are the key properties of N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?

N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide has a molecular weight of 596.78 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 169272358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).