3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid

C21H21N3O4 — CID 97207996

IUPAC3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2CCCN(C(=O)c3ccc(Cn4ccnc4)o3)C2)c1
InChIInChI=1S/C21H21N3O4/c25-20(19-7-6-18(28-19)13-23-10-8-22-14-23)24-9-2-5-17(12-24)15-3-1-4-16(11-15)21(26)27/h1,3-4,6-8,10-11,14,17H,2,5,9,12-13H2,(H,26,27)/t17-/m0/s1
InChIKeyRRERNMBDKIZEIF-KRWDZBQOSA-N
MW379.42 g/mol
LogP3.24
Rot. Bonds5

About 3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid

3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid (PubChem CID 97207996) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid
PubChem CID97207996
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2CCCN(C(=O)c3ccc(Cn4ccnc4)o3)C2)c1
InChIInChI=1S/C21H21N3O4/c25-20(19-7-6-18(28-19)13-23-10-8-22-14-23)24-9-2-5-17(12-24)15-3-1-4-16(11-15)21(26)27/h1,3-4,6-8,10-11,14,17H,2,5,9,12-13H2,(H,26,27)/t17-/m0/s1
InChIKeyRRERNMBDKIZEIF-KRWDZBQOSA-N
XLogP3.24
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid
CID 97196298
4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]morpholine-2-carboxylic acid
CID 56894255
4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914946
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 70761131
[3-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 46956659
[5-(imidazol-1-ylmethyl)furan-2-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 118761331
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
[5-(imidazol-1-ylmethyl)furan-2-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 56879395
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 99873260
[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 56743421
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid (CID 97207996) is 3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid is O=C(O)c1cccc([C@H]2CCCN(C(=O)c3ccc(Cn4ccnc4)o3)C2)c1.
What is the InChIKey of 3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid?
The InChIKey is RRERNMBDKIZEIF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-20(19-7-6-18(28-19)13-23-10-8-22-14-23)24-9-2-5-17(12-24)15-3-1-4-16(11-15)21(26)27/h1,3-4,6-8,10-11,14,17H,2,5,9,12-13H2,(H,26,27)/t17-/m0/s1.
What are the key properties of 3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid?
3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid has a molecular weight of 379.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97207996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).