3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide

C13H17N3O2 — CID 175894474

IUPAC3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide
SMILESCn1cnc(C2CC3CC(=O)CC3C2)c1C(N)=O
InChIInChI=1S/C13H17N3O2/c1-16-6-15-11(12(16)13(14)18)9-2-7-4-10(17)5-8(7)3-9/h6-9H,2-5H2,1H3,(H2,14,18)
InChIKeyOIXUPLNJQSDZGO-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.99
Rot. Bonds2

About 3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide

3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide (PubChem CID 175894474) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide
PubChem CID175894474
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide
SMILESCn1cnc(C2CC3CC(=O)CC3C2)c1C(N)=O
InChIInChI=1S/C13H17N3O2/c1-16-6-15-11(12(16)13(14)18)9-2-7-4-10(17)5-8(7)3-9/h6-9H,2-5H2,1H3,(H2,14,18)
InChIKeyOIXUPLNJQSDZGO-UHFFFAOYSA-N
XLogP0.99
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-carbamothioyl-3-methylimidazole-4-carboxamide
CID 165354110
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CID 170262080
5-carbamoyl-4-cyclohexylimidazole-1-carboxylic acid
CID 20550052
N-(3-chloro-4-fluorophenyl)-5-(5-hydroxy-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
CID 166825988
5-[5-(3-amino-3-methylbut-1-ynyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 170256139
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CID 73011411
N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluoro-3-iodo-1-methylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 167524032
[(1S,3R)-3-aminocyclopentyl]-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 154895005
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-(1-methylimidazol-2-yl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 170256967
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N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide
CID 156897898

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide?
The IUPAC name of 3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide (CID 175894474) is 3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide.
What is the SMILES notation for 3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide?
The canonical SMILES for 3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide is Cn1cnc(C2CC3CC(=O)CC3C2)c1C(N)=O.
What is the InChIKey of 3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide?
The InChIKey is OIXUPLNJQSDZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16-6-15-11(12(16)13(14)18)9-2-7-4-10(17)5-8(7)3-9/h6-9H,2-5H2,1H3,(H2,14,18).
What are the key properties of 3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide?
3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)imidazole-4-carboxamide is sourced from PubChem (CID 175894474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).