1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone

C16H23N5O — CID 99937581

IUPAC1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2CCC[C@H](c3n[nH]c(C)n3)C2)n(C)c1
InChIInChI=1S/C16H23N5O/c1-11(22)14-7-15(20(3)8-14)10-21-6-4-5-13(9-21)16-17-12(2)18-19-16/h7-8,13H,4-6,9-10H2,1-3H3,(H,17,18,19)/t13-/m0/s1
InChIKeyOSLGGRXRQMYXPQ-ZDUSSCGKSA-N
MW301.39 g/mol
LogP2.03
Rot. Bonds4

About 1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone

1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone (PubChem CID 99937581) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone
PubChem CID99937581
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2CCC[C@H](c3n[nH]c(C)n3)C2)n(C)c1
InChIInChI=1S/C16H23N5O/c1-11(22)14-7-15(20(3)8-14)10-21-6-4-5-13(9-21)16-17-12(2)18-19-16/h7-8,13H,4-6,9-10H2,1-3H3,(H,17,18,19)/t13-/m0/s1
InChIKeyOSLGGRXRQMYXPQ-ZDUSSCGKSA-N
XLogP2.03
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone (CID 99937581) is 1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone is CC(=O)c1cc(CN2CCC[C@H](c3n[nH]c(C)n3)C2)n(C)c1.
What is the InChIKey of 1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone?
The InChIKey is OSLGGRXRQMYXPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N5O/c1-11(22)14-7-15(20(3)8-14)10-21-6-4-5-13(9-21)16-17-12(2)18-19-16/h7-8,13H,4-6,9-10H2,1-3H3,(H,17,18,19)/t13-/m0/s1.
What are the key properties of 1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone?
1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone has a molecular weight of 301.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 99937581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).