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

C29H34N8O — CID 19383859

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

4-butyl-1-(3-tert-butyl-1-methylpyrrol-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 19383859) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is 4-butyl-1-(3-tert-butyl-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-tert-butyl-1-methylpyrrol-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 19383859
• Molecular Formula: C29H34N8O
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: 4-butyl-1-(3-tert-butyl-1-methylpyrrol-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(C(C)(C)C)ccn2C)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C29H34N8O/c1-6-7-10-21-19-37(27-25(29(2,3)4)14-16-35(27)5)28(38)36(21)18-20-17-30-15-13-22(20)23-11-8-9-12-24(23)26-31-33-34-32-26/h8-9,11-17,19H,6-7,10,18H2,1-5H3,(H,31,32,33,34)
• InChIKey: IFCRZPWKPCRKGY-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 99.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(3-tert-butyl-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-tert-butyl-1-methylpyrrol-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 19383859) is 4-butyl-1-(3-tert-butyl-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-tert-butyl-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-tert-butyl-1-methylpyrrol-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(C(C)(C)C)ccn2C)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1.

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

The InChIKey is IFCRZPWKPCRKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O/c1-6-7-10-21-19-37(27-25(29(2,3)4)14-16-35(27)5)28(38)36(21)18-20-17-30-15-13-22(20)23-11-8-9-12-24(23)26-31-33-34-32-26/h8-9,11-17,19H,6-7,10,18H2,1-5H3,(H,31,32,33,34).

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

4-butyl-1-(3-tert-butyl-1-methylpyrrol-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 510.65 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(3-tert-butyl-1-methylpyrrol-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 19383859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).