ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate

C21H25N5O3 — CID 133384542

IUPACethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1N1CCCC(C(O)c2nccn2C)C1
InChIInChI=1S/C21H25N5O3/c1-3-29-21(28)17-18(15-8-4-5-9-16(15)23-24-17)26-11-6-7-14(13-26)19(27)20-22-10-12-25(20)2/h4-5,8-10,12,14,19,27H,3,6-7,11,13H2,1-2H3
InChIKeyALUOGFQUODMXEQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.49
Rot. Bonds5

About ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate

ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate (PubChem CID 133384542) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate
PubChem CID133384542
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Nameethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1N1CCCC(C(O)c2nccn2C)C1
InChIInChI=1S/C21H25N5O3/c1-3-29-21(28)17-18(15-8-4-5-9-16(15)23-24-17)26-11-6-7-14(13-26)19(27)20-22-10-12-25(20)2/h4-5,8-10,12,14,19,27H,3,6-7,11,13H2,1-2H3
InChIKeyALUOGFQUODMXEQ-UHFFFAOYSA-N
XLogP2.49
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate with MolForge

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Related Compounds

[1-(3-ethyl-2-methylquinolin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133438479
ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate
CID 133384480
(1-methylimidazol-2-yl)-(1-pyridin-2-ylpiperidin-3-yl)methanol
CID 133384569
(S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 125135401
(S)-[(3S)-1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 124739600
[1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133384424
(1-methylimidazol-2-yl)-[1-(5-methylquinazolin-4-yl)piperidin-3-yl]methanol
CID 133384624
ethyl 4-(cyclobutylamino)cinnoline-3-carboxylate
CID 64624194
(1-methylimidazol-2-yl)-[1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 133384388
[1-(6-chloroquinolin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133384540
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133384647
4-[3-(hydroxymethyl)piperidin-1-yl]cinnoline-3-carboxylic acid
CID 64622897

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate?
The IUPAC name of ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate (CID 133384542) is ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate?
The canonical SMILES for ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate is CCOC(=O)c1nnc2ccccc2c1N1CCCC(C(O)c2nccn2C)C1.
What is the InChIKey of ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate?
The InChIKey is ALUOGFQUODMXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-3-29-21(28)17-18(15-8-4-5-9-16(15)23-24-17)26-11-6-7-14(13-26)19(27)20-22-10-12-25(20)2/h4-5,8-10,12,14,19,27H,3,6-7,11,13H2,1-2H3.
What are the key properties of ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate?
ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]cinnoline-3-carboxylate is sourced from PubChem (CID 133384542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).