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

C28H30N8O2 — CID 19383648

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

2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propan-2-ylpyrrole-3-carbaldehyde (PubChem CID 19383648) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propan-2-ylpyrrole-3-carbaldehyde.

Molecular Properties

• Compound Name: 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propan-2-ylpyrrole-3-carbaldehyde
• PubChem CID: 19383648
• Molecular Formula: C28H30N8O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propan-2-ylpyrrole-3-carbaldehyde
• SMILES: CCCCc1cn(-c2c(C=O)ccn2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C28H30N8O2/c1-4-5-8-22-17-36(27-21(18-37)13-14-34(27)19(2)3)28(38)35(22)16-20-11-12-25(29-15-20)23-9-6-7-10-24(23)26-30-32-33-31-26/h6-7,9-15,17-19H,4-5,8,16H2,1-3H3,(H,30,31,32,33)
• InChIKey: QRLZYUFADGLJRR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propan-2-ylpyrrole-3-carbaldehyde (CID 19383648) is 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propan-2-ylpyrrole-3-carbaldehyde.

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

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

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

The InChIKey is QRLZYUFADGLJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-4-5-8-22-17-36(27-21(18-37)13-14-34(27)19(2)3)28(38)35(22)16-20-11-12-25(29-15-20)23-9-6-7-10-24(23)26-30-32-33-31-26/h6-7,9-15,17-19H,4-5,8,16H2,1-3H3,(H,30,31,32,33).

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

2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propan-2-ylpyrrole-3-carbaldehyde has a molecular weight of 510.60 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propan-2-ylpyrrole-3-carbaldehyde is sourced from PubChem (CID 19383648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).