2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene

C22H26N4O2 — CID 144718396

IUPAC2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene
SMILESCc1ccccc1.O=C(O)c1ccnc(-c2cn(CCN3CCCC3)cn2)c1
InChIInChI=1S/C15H18N4O2.C7H8/c20-15(21)12-3-4-16-13(9-12)14-10-19(11-17-14)8-7-18-5-1-2-6-18;1-7-5-3-2-4-6-7/h3-4,9-11H,1-2,5-8H2,(H,20,21);2-6H,1H3
InChIKeyDJAOTLCXBWXAMX-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.73
Rot. Bonds5

About 2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene

2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene (PubChem CID 144718396) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene.

Molecular Properties

Compound Name2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene
PubChem CID144718396
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene
SMILESCc1ccccc1.O=C(O)c1ccnc(-c2cn(CCN3CCCC3)cn2)c1
InChIInChI=1S/C15H18N4O2.C7H8/c20-15(21)12-3-4-16-13(9-12)14-10-19(11-17-14)8-7-18-5-1-2-6-18;1-7-5-3-2-4-6-7/h3-4,9-11H,1-2,5-8H2,(H,20,21);2-6H,1H3
InChIKeyDJAOTLCXBWXAMX-UHFFFAOYSA-N
XLogP3.73
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid
CID 90407056
2-[1-[2-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 90440537
2-[1-[2-(1-methylspiro[bicyclo[1.1.0]butane-2,2'-pyrrolidine]-1'-yl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 123760488
2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 121302728
2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 90407461
2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 126644172
2-[1-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 85470886
2-(2-pyrrolidin-1-ylethyl)benzotriazole-5-carboxylic acid
CID 83968734
2-[1-(2-methyl-1-phenylpropyl)imidazol-4-yl]pyridine-4-carboxylic acid
CID 90407229
2-(1-methylimidazol-2-yl)pyridine-4-carboxylic acid
CID 84671306
2-pyridin-2-ylpyridine-4-carboxylic acid;dihydrochloride
CID 91928344
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene?
The IUPAC name of 2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene (CID 144718396) is 2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene.
What is the SMILES notation for 2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene?
The canonical SMILES for 2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene is Cc1ccccc1.O=C(O)c1ccnc(-c2cn(CCN3CCCC3)cn2)c1.
What is the InChIKey of 2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene?
The InChIKey is DJAOTLCXBWXAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2.C7H8/c20-15(21)12-3-4-16-13(9-12)14-10-19(11-17-14)8-7-18-5-1-2-6-18;1-7-5-3-2-4-6-7/h3-4,9-11H,1-2,5-8H2,(H,20,21);2-6H,1H3.
What are the key properties of 2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene?
2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene has a molecular weight of 378.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid;toluene is sourced from PubChem (CID 144718396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).