[1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone

C33H33N5O4 — CID 18673617

About [1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone

[1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone (PubChem CID 18673617) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is [1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone
• PubChem CID: 18673617
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: [1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone
• SMILES: CON1CCN(C(=O)c2cn(Cc3c(C)ncn3Cc3ccc4c(c3)OCO4)cc2-c2cccc3ccccc23)CC1
• InChI: InChI=1S/C33H33N5O4/c1-23-30(37(21-34-23)17-24-10-11-31-32(16-24)42-22-41-31)20-35-18-28(27-9-5-7-25-6-3-4-8-26(25)27)29(19-35)33(39)36-12-14-38(40-2)15-13-36/h3-11,16,18-19,21H,12-15,17,20,22H2,1-2H3
• InChIKey: HFOSVZPBKLMROO-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 73.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone?

The IUPAC name of [1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone (CID 18673617) is [1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone.

What is the SMILES notation for [1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone?

The canonical SMILES for [1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone is CON1CCN(C(=O)c2cn(Cc3c(C)ncn3Cc3ccc4c(c3)OCO4)cc2-c2cccc3ccccc23)CC1.

What is the InChIKey of [1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone?

The InChIKey is HFOSVZPBKLMROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-23-30(37(21-34-23)17-24-10-11-31-32(16-24)42-22-41-31)20-35-18-28(27-9-5-7-25-6-3-4-8-26(25)27)29(19-35)33(39)36-12-14-38(40-2)15-13-36/h3-11,16,18-19,21H,12-15,17,20,22H2,1-2H3.

What are the key properties of [1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone?

[1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone has a molecular weight of 563.66 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone is sourced from PubChem (CID 18673617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).