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

C27H30N8O2 — CID 19383226

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

4-butyl-1-[1-ethyl-3-(hydroxymethyl)pyrrol-2-yl]-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 19383226) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-butyl-1-[1-ethyl-3-(hydroxymethyl)pyrrol-2-yl]-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-[1-ethyl-3-(hydroxymethyl)pyrrol-2-yl]-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 19383226
• Molecular Formula: C27H30N8O2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.25
• IUPAC Name: 4-butyl-1-[1-ethyl-3-(hydroxymethyl)pyrrol-2-yl]-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(CO)ccn2CC)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H30N8O2/c1-3-5-6-23-17-35(26-21(18-36)12-14-33(26)4-2)27(37)34(23)16-22-15-28-13-11-24(22)19-7-9-20(10-8-19)25-29-31-32-30-25/h7-15,17,36H,3-6,16,18H2,1-2H3,(H,29,30,31,32)
• InChIKey: APEZXOWTUYZIDY-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 119.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-butyl-1-[1-ethyl-3-(hydroxymethyl)pyrrol-2-yl]-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 19383226) is 4-butyl-1-[1-ethyl-3-(hydroxymethyl)pyrrol-2-yl]-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

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

The canonical SMILES for 4-butyl-1-[1-ethyl-3-(hydroxymethyl)pyrrol-2-yl]-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(CO)ccn2CC)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1.

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

The InChIKey is APEZXOWTUYZIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-3-5-6-23-17-35(26-21(18-36)12-14-33(26)4-2)27(37)34(23)16-22-15-28-13-11-24(22)19-7-9-20(10-8-19)25-29-31-32-30-25/h7-15,17,36H,3-6,16,18H2,1-2H3,(H,29,30,31,32).

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

4-butyl-1-[1-ethyl-3-(hydroxymethyl)pyrrol-2-yl]-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 498.59 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-[1-ethyl-3-(hydroxymethyl)pyrrol-2-yl]-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 19383226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).