1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C31H39N7O2 — CID 54188046

About 1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 54188046) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 54188046
• Molecular Formula: C31H39N7O2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.32
• IUPAC Name: 1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(C2C(CC)CCCCC2C(C)=O)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C31H39N7O2/c1-4-6-12-24-20-38(29-22(5-2)11-7-8-13-25(29)21(3)39)31(40)37(24)19-23-18-32-17-16-26(23)27-14-9-10-15-28(27)30-33-35-36-34-30/h9-10,14-18,20,22,25,29H,4-8,11-13,19H2,1-3H3,(H,33,34,35,36)
• InChIKey: PGMVSPMAHLKGKN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The IUPAC name of 1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 54188046) is 1-(2-acetyl-7-ethylcycloheptyl)-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-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The canonical SMILES for 1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(C2C(CC)CCCCC2C(C)=O)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1.

What is the InChIKey of 1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The InChIKey is PGMVSPMAHLKGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-4-6-12-24-20-38(29-22(5-2)11-7-8-13-25(29)21(3)39)31(40)37(24)19-23-18-32-17-16-26(23)27-14-9-10-15-28(27)30-33-35-36-34-30/h9-10,14-18,20,22,25,29H,4-8,11-13,19H2,1-3H3,(H,33,34,35,36).

What are the key properties of 1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 541.70 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetyl-7-ethylcycloheptyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 54188046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).