1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C29H32N8O2 — CID 19383715

About 1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 19383715) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 19383715
• Molecular Formula: C29H32N8O2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.26
• IUPAC Name: 1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(C(C)=O)ccn2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C29H32N8O2/c1-5-6-9-22-18-37(28-23(20(4)38)14-15-35(28)19(2)3)29(39)36(22)17-21-12-13-26(30-16-21)24-10-7-8-11-25(24)27-31-33-34-32-27/h7-8,10-16,18-19H,5-6,9,17H2,1-4H3,(H,31,32,33,34)
• InChIKey: JVZGASNUPMTDLM-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The IUPAC name of 1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 19383715) is 1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

What is the SMILES notation for 1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The canonical SMILES for 1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(C(C)=O)ccn2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

What is the InChIKey of 1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The InChIKey is JVZGASNUPMTDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-5-6-9-22-18-37(28-23(20(4)38)14-15-35(28)19(2)3)29(39)36(22)17-21-12-13-26(30-16-21)24-10-7-8-11-25(24)27-31-33-34-32-27/h7-8,10-16,18-19H,5-6,9,17H2,1-4H3,(H,31,32,33,34).

What are the key properties of 1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 524.63 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 19383715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).