2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline

C18H22N6 — CID 95312010

IUPAC2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline
SMILESCc1nc2ccccc2nc1CN1CCC[C@H](Cn2cncn2)C1
InChIInChI=1S/C18H22N6/c1-14-18(22-17-7-3-2-6-16(17)21-14)11-23-8-4-5-15(9-23)10-24-13-19-12-20-24/h2-3,6-7,12-13,15H,4-5,8-11H2,1H3/t15-/m0/s1
InChIKeyGLDWEEAUALRPLG-HNNXBMFYSA-N
MW322.42 g/mol
LogP2.44
Rot. Bonds4

About 2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline

2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline (PubChem CID 95312010) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline.

Molecular Properties

Compound Name2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline
PubChem CID95312010
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline
SMILESCc1nc2ccccc2nc1CN1CCC[C@H](Cn2cncn2)C1
InChIInChI=1S/C18H22N6/c1-14-18(22-17-7-3-2-6-16(17)21-14)11-23-8-4-5-15(9-23)10-24-13-19-12-20-24/h2-3,6-7,12-13,15H,4-5,8-11H2,1H3/t15-/m0/s1
InChIKeyGLDWEEAUALRPLG-HNNXBMFYSA-N
XLogP2.44
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
CID 95311320
5-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95313243
2-methyl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95325530
5-methyl-2-thiophen-3-yl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
CID 95341635
3-(4-methylphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95342707
(3S)-1-[(1-phenyltetrazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 95309762
(1R)-1-phenyl-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 95333284
2-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95314246
3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95311298
2-methyl-3-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]quinoxaline
CID 56703574
2-(2-methoxyphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 99578901
1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 95609098

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline?
The IUPAC name of 2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline (CID 95312010) is 2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline.
What is the SMILES notation for 2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline?
The canonical SMILES for 2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline is Cc1nc2ccccc2nc1CN1CCC[C@H](Cn2cncn2)C1.
What is the InChIKey of 2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline?
The InChIKey is GLDWEEAUALRPLG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N6/c1-14-18(22-17-7-3-2-6-16(17)21-14)11-23-8-4-5-15(9-23)10-24-13-19-12-20-24/h2-3,6-7,12-13,15H,4-5,8-11H2,1H3/t15-/m0/s1.
What are the key properties of 2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline?
2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline has a molecular weight of 322.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline is sourced from PubChem (CID 95312010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).