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

C30H36N8O — CID 19383672

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

4-butyl-1-(3-propan-2-yl-1-propylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 19383672) has the molecular formula C30H36N8O and a molecular weight of 524.67 g/mol. Its IUPAC name is 4-butyl-1-(3-propan-2-yl-1-propylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(3-propan-2-yl-1-propylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 19383672
• Molecular Formula: C30H36N8O
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.30
• IUPAC Name: 4-butyl-1-(3-propan-2-yl-1-propylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(C(C)C)ccn2CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C30H36N8O/c1-5-7-10-23-20-38(29-24(21(3)4)15-17-36(29)16-6-2)30(39)37(23)19-22-13-14-27(31-18-22)25-11-8-9-12-26(25)28-32-34-35-33-28/h8-9,11-15,17-18,20-21H,5-7,10,16,19H2,1-4H3,(H,32,33,34,35)
• InChIKey: UJVPTFFYVUKTGL-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 99.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-butyl-1-(3-propan-2-yl-1-propylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 19383672) is 4-butyl-1-(3-propan-2-yl-1-propylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

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

The canonical SMILES for 4-butyl-1-(3-propan-2-yl-1-propylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(C(C)C)ccn2CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

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

The InChIKey is UJVPTFFYVUKTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O/c1-5-7-10-23-20-38(29-24(21(3)4)15-17-36(29)16-6-2)30(39)37(23)19-22-13-14-27(31-18-22)25-11-8-9-12-26(25)28-32-34-35-33-28/h8-9,11-15,17-18,20-21H,5-7,10,16,19H2,1-4H3,(H,32,33,34,35).

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

4-butyl-1-(3-propan-2-yl-1-propylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 524.67 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(3-propan-2-yl-1-propylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 19383672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).