5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one

C29H30ClN7O — CID 18384404

About 5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one

5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one (PubChem CID 18384404) has the molecular formula C29H30ClN7O and a molecular weight of 528.06 g/mol. Its IUPAC name is 5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 18384404
• Molecular Formula: C29H30ClN7O
• Molecular Weight: 528.06 g/mol
• Exact Mass: 527.22
• IUPAC Name: 5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCCCc1c(Cl)n(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H30ClN7O/c1-2-3-5-12-25-27(30)36(19-17-21-9-6-4-7-10-21)29(38)37(25)20-22-13-15-23(16-14-22)26-24(11-8-18-31-26)28-32-34-35-33-28/h4,6-11,13-16,18H,2-3,5,12,17,19-20H2,1H3,(H,32,33,34,35)
• InChIKey: NFNWCMBPPVQRSQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.06
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

The IUPAC name of 5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one (CID 18384404) is 5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one.

What is the SMILES notation for 5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

The canonical SMILES for 5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one is CCCCCc1c(Cl)n(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

The InChIKey is NFNWCMBPPVQRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O/c1-2-3-5-12-25-27(30)36(19-17-21-9-6-4-7-10-21)29(38)37(25)20-22-13-15-23(16-14-22)26-24(11-8-18-31-26)28-32-34-35-33-28/h4,6-11,13-16,18H,2-3,5,12,17,19-20H2,1H3,(H,32,33,34,35).

What are the key properties of 5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one?

5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one has a molecular weight of 528.06 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 18384404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).