[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone

C21H29N5O2 — CID 125008856

IUPAC[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCc1ncc(-c2cncc(C[C@@H]3CCCN(C(=O)C4CCOCC4)C3)n2)n1C
InChIInChI=1S/C21H29N5O2/c1-15-23-13-20(25(15)2)19-12-22-11-18(24-19)10-16-4-3-7-26(14-16)21(27)17-5-8-28-9-6-17/h11-13,16-17H,3-10,14H2,1-2H3/t16-/m0/s1
InChIKeyUYDMBZHKZZAUFV-INIZCTEOSA-N
MW383.50 g/mol
LogP2.39
Rot. Bonds4

About [(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone

[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 125008856) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is [(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone
PubChem CID125008856
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCc1ncc(-c2cncc(C[C@@H]3CCCN(C(=O)C4CCOCC4)C3)n2)n1C
InChIInChI=1S/C21H29N5O2/c1-15-23-13-20(25(15)2)19-12-22-11-18(24-19)10-16-4-3-7-26(14-16)21(27)17-5-8-28-9-6-17/h11-13,16-17H,3-10,14H2,1-2H3/t16-/m0/s1
InChIKeyUYDMBZHKZZAUFV-INIZCTEOSA-N
XLogP2.39
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 124980349
1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 124955333
[3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 110110266
[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125006454
[3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 110110265
[4-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-phenylmethanone
CID 110100536
oxan-4-yl-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 95845794
2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
CID 125016939
cyclobutyl-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]methanone
CID 124993993
1-[(3R)-3-[[6-(2-ethylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 124970434
1-[3-[[6-(morpholine-4-carbonyl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 110257663
oxan-4-yl-[3-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 91918950

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone (CID 125008856) is [(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone is Cc1ncc(-c2cncc(C[C@@H]3CCCN(C(=O)C4CCOCC4)C3)n2)n1C.
What is the InChIKey of [(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is UYDMBZHKZZAUFV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-23-13-20(25(15)2)19-12-22-11-18(24-19)10-16-4-3-7-26(14-16)21(27)17-5-8-28-9-6-17/h11-13,16-17H,3-10,14H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone?
[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 383.50 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 125008856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).