N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide

C37H48N6O2 — CID 169272892

About N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide

N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide (PubChem CID 169272892) has the molecular formula C37H48N6O2 and a molecular weight of 608.83 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
• PubChem CID: 169272892
• Molecular Formula: C37H48N6O2
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.38
• IUPAC Name: N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
• SMILES: CCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)N(C)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)c(CC)c2)c1
• InChI: InChI=1S/C37H48N6O2/c1-4-29-17-30(32-18-33(45-5-2)23-38-22-32)6-7-31(29)24-42-10-12-43(13-11-42)35-9-8-34(39-40-35)36(44)41(3)25-37-19-26-14-27(20-37)16-28(15-26)21-37/h6-9,17-18,22-23,26-28H,4-5,10-16,19-21,24-25H2,1-3H3
• InChIKey: UEHDJEIGOGEKTM-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?

The IUPAC name of N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide (CID 169272892) is N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide.

What is the SMILES notation for N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?

The canonical SMILES for N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide is CCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)N(C)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)c(CC)c2)c1.

What is the InChIKey of N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?

The InChIKey is UEHDJEIGOGEKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O2/c1-4-29-17-30(32-18-33(45-5-2)23-38-22-32)6-7-31(29)24-42-10-12-43(13-11-42)35-9-8-34(39-40-35)36(44)41(3)25-37-19-26-14-27(20-37)16-28(15-26)21-37/h6-9,17-18,22-23,26-28H,4-5,10-16,19-21,24-25H2,1-3H3.

What are the key properties of N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?

N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide has a molecular weight of 608.83 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 169272892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).