[4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone

C41H42N6O2 — CID 22960962

About [4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone

[4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone (PubChem CID 22960962) has the molecular formula C41H42N6O2 and a molecular weight of 650.83 g/mol. Its IUPAC name is [4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

• Compound Name: [4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone
• PubChem CID: 22960962
• Molecular Formula: C41H42N6O2
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.34
• IUPAC Name: [4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone
• SMILES: CN1CCN(C(=O)c2cn(Cc3cncn3CC3CCN(C(=O)c4ccc5ccccc5c4)CC3)cc2-c2cccc3ccccc23)CC1
• InChI: InChI=1S/C41H42N6O2/c1-43-19-21-46(22-20-43)41(49)39-28-44(27-38(39)37-12-6-10-32-8-4-5-11-36(32)37)26-35-24-42-29-47(35)25-30-15-17-45(18-16-30)40(48)34-14-13-31-7-2-3-9-33(31)23-34/h2-14,23-24,27-30H,15-22,25-26H2,1H3
• InChIKey: OLFPTBVLGYWWPX-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 66.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone?

The IUPAC name of [4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone (CID 22960962) is [4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone.

What is the SMILES notation for [4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone?

The canonical SMILES for [4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone is CN1CCN(C(=O)c2cn(Cc3cncn3CC3CCN(C(=O)c4ccc5ccccc5c4)CC3)cc2-c2cccc3ccccc23)CC1.

What is the InChIKey of [4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone?

The InChIKey is OLFPTBVLGYWWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N6O2/c1-43-19-21-46(22-20-43)41(49)39-28-44(27-38(39)37-12-6-10-32-8-4-5-11-36(32)37)26-35-24-42-29-47(35)25-30-15-17-45(18-16-30)40(48)34-14-13-31-7-2-3-9-33(31)23-34/h2-14,23-24,27-30H,15-22,25-26H2,1H3.

What are the key properties of [4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone?

[4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 650.83 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 22960962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).