4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C26H28N8O2 — CID 19383695

About 4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 19383695) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 19383695
• Molecular Formula: C26H28N8O2
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.23
• IUPAC Name: 4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(CO)ccn2C)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C26H28N8O2/c1-3-4-7-20-16-34(25-18(17-35)11-13-32(25)2)26(36)33(20)15-19-14-27-12-10-21(19)22-8-5-6-9-23(22)24-28-30-31-29-24/h5-6,8-14,16,35H,3-4,7,15,17H2,1-2H3,(H,28,29,30,31)
• InChIKey: VWPUJYLWLCCYJQ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 119.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The IUPAC name of 4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 19383695) is 4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

What is the SMILES notation for 4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The canonical SMILES for 4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(CO)ccn2C)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1.

What is the InChIKey of 4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The InChIKey is VWPUJYLWLCCYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-3-4-7-20-16-34(25-18(17-35)11-13-32(25)2)26(36)33(20)15-19-14-27-12-10-21(19)22-8-5-6-9-23(22)24-28-30-31-29-24/h5-6,8-14,16,35H,3-4,7,15,17H2,1-2H3,(H,28,29,30,31).

What are the key properties of 4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 484.56 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 19383695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).