2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid

C21H22N4O3 — CID 148917841

IUPAC2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid
SMILESCC1(C)CC=C(c2nc(CC(=O)O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C21H22N4O3/c1-21(2)7-5-13(6-8-21)19-14(3-4-15(24-19)10-18(27)28)9-17(26)20-23-12-16(11-22)25-20/h3-5,12H,6-10H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyPJXQQNHMNZFPPS-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.32
Rot. Bonds6

About 2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid

2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid (PubChem CID 148917841) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid
PubChem CID148917841
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid
SMILESCC1(C)CC=C(c2nc(CC(=O)O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C21H22N4O3/c1-21(2)7-5-13(6-8-21)19-14(3-4-15(24-19)10-18(27)28)9-17(26)20-23-12-16(11-22)25-20/h3-5,12H,6-10H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyPJXQQNHMNZFPPS-UHFFFAOYSA-N
XLogP3.32
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid with MolForge

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Related Compounds

3-(6-Amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid
CID 11702405
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CID 44308370
3-(6-Amino-5-methyl-pyridin-3-yl)-2-[1-(3-methyl-butyl)-1H-imidazol-4-yl]-propionic acid
CID 44308385
3-(6-Amino-pyridin-3-yl)-2-(1-ethyl-1H-imidazol-4-yl)-propionic acid
CID 9813856
3-(6-Amino-5-methyl-pyridin-3-yl)-2-(1H-imidazol-4-yl)-propionic acid
CID 9834739
3-(6-aminopyridin-3-yl)-2-(1H-imidazol-4-yl)propionic acid
CID 9837547
3-(6-Amino-pyridin-3-yl)-2-(1-butyl-1H-imidazol-4-yl)-propionic acid
CID 9857137
3-(6-Amino-pyridin-3-yl)-2-(1-methyl-1H-imidazol-4-yl)-propionic acid
CID 9942902
3-(6-Amino-pyridin-3-yl)-2-(1-isopropyl-1H-imidazol-4-yl)-propionic acid
CID 9943447
3-(6-Amino-pyridin-3-yl)-2-(1-benzyl-1H-imidazol-4-yl)-propionic acid
CID 9966944
3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
CID 24874798
3-(6-Amino-3-pyridinyl)-2-(1-piperidin-4-ylimidazol-4-yl)propanoic acid
CID 11500637

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid (CID 148917841) is 2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid is CC1(C)CC=C(c2nc(CC(=O)O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid?
The InChIKey is PJXQQNHMNZFPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-21(2)7-5-13(6-8-21)19-14(3-4-15(24-19)10-18(27)28)9-17(26)20-23-12-16(11-22)25-20/h3-5,12H,6-10H2,1-2H3,(H,23,25)(H,27,28).
What are the key properties of 2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid?
2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid has a molecular weight of 378.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 148917841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).