3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

C28H30N6O3 — CID 19741102

IUPAC3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
SMILESCCCc1c(C=O)n(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H30N6O3/c1-2-8-24-25(18-35)34(27(36)21-9-4-3-5-10-21)28(37)33(24)17-19-13-15-20(16-14-19)22-11-6-7-12-23(22)26-29-31-32-30-26/h6-7,11-16,18,21H,2-5,8-10,17H2,1H3,(H,29,30,31,32)
InChIKeyAUSCQYLJTIZYRM-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.53
Rot. Bonds8

About 3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde (PubChem CID 19741102) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
PubChem CID19741102
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
SMILESCCCc1c(C=O)n(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H30N6O3/c1-2-8-24-25(18-35)34(27(36)21-9-4-3-5-10-21)28(37)33(24)17-19-13-15-20(16-14-19)22-11-6-7-12-23(22)26-29-31-32-30-26/h6-7,11-16,18,21H,2-5,8-10,17H2,1H3,(H,29,30,31,32)
InChIKeyAUSCQYLJTIZYRM-UHFFFAOYSA-N
XLogP4.53
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741581
4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740453
4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740016
1-(cyclohexanecarbonyl)-4-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67876393
4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67876397
5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one
CID 19741453
1-(2-cyclohexylethyl)-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741619
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one
CID 19741114
2-[4-[[3-(cyclohexanecarbonyl)-4-methyl-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740122
4-butyl-1-(cyclohexylmethyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741583
2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-formyl-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740536
4-cyclohexyl-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740317

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?
The IUPAC name of 3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde (CID 19741102) is 3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde is CCCc1c(C=O)n(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?
The InChIKey is AUSCQYLJTIZYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-2-8-24-25(18-35)34(27(36)21-9-4-3-5-10-21)28(37)33(24)17-19-13-15-20(16-14-19)22-11-6-7-12-23(22)26-29-31-32-30-26/h6-7,11-16,18,21H,2-5,8-10,17H2,1H3,(H,29,30,31,32).
What are the key properties of 3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?
3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde has a molecular weight of 498.59 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 19741102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).