1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C33H43N7O2 — CID 54511825

About 1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 54511825) has the molecular formula C33H43N7O2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 54511825
• Molecular Formula: C33H43N7O2
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.35
• IUPAC Name: 1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(C2C(C(C)=O)CCCCCC2C(C)C)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C33H43N7O2/c1-5-6-12-25-21-40(31-26(22(2)3)13-8-7-9-14-27(31)23(4)41)33(42)39(25)20-24-19-34-18-17-28(24)29-15-10-11-16-30(29)32-35-37-38-36-32/h10-11,15-19,21-22,26-27,31H,5-9,12-14,20H2,1-4H3,(H,35,36,37,38)
• InChIKey: YJRDTPHRGFMYNM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The IUPAC name of 1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 54511825) is 1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

What is the SMILES notation for 1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The canonical SMILES for 1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(C2C(C(C)=O)CCCCCC2C(C)C)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1.

What is the InChIKey of 1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The InChIKey is YJRDTPHRGFMYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O2/c1-5-6-12-25-21-40(31-26(22(2)3)13-8-7-9-14-27(31)23(4)41)33(42)39(25)20-24-19-34-18-17-28(24)29-15-10-11-16-30(29)32-35-37-38-36-32/h10-11,15-19,21-22,26-27,31H,5-9,12-14,20H2,1-4H3,(H,35,36,37,38).

What are the key properties of 1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 569.75 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 54511825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).