methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate

C28H30N8O3 — CID 19383965

About methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate

methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate (PubChem CID 19383965) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate
• PubChem CID: 19383965
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate
• SMILES: CCCCc1cn(-c2c(C(=O)OC)ccn2CC)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C28H30N8O3/c1-4-6-9-20-18-36(26-24(27(37)39-3)13-15-34(26)5-2)28(38)35(20)17-19-16-29-14-12-21(19)22-10-7-8-11-23(22)25-30-32-33-31-25/h7-8,10-16,18H,4-6,9,17H2,1-3H3,(H,30,31,32,33)
• InChIKey: YIQADGLJACTQQM-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 125.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate (CID 19383965) is methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate.

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

The canonical SMILES for methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate is CCCCc1cn(-c2c(C(=O)OC)ccn2CC)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1.

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

The InChIKey is YIQADGLJACTQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-4-6-9-20-18-36(26-24(27(37)39-3)13-15-34(26)5-2)28(38)35(20)17-19-16-29-14-12-21(19)22-10-7-8-11-23(22)25-30-32-33-31-25/h7-8,10-16,18H,4-6,9,17H2,1-3H3,(H,30,31,32,33).

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

methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate has a molecular weight of 526.60 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate is sourced from PubChem (CID 19383965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).