[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

C18H28N6O2 — CID 70710538

IUPAC[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(CCO)Cc1nnc(C2CCN(C(=O)c3cccn3C)CC2)n1C
InChIInChI=1S/C18H28N6O2/c1-21(11-12-25)13-16-19-20-17(23(16)3)14-6-9-24(10-7-14)18(26)15-5-4-8-22(15)2/h4-5,8,14,25H,6-7,9-13H2,1-3H3
InChIKeyHUARYSMFXHVGEF-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.60
Rot. Bonds6

About [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 70710538) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID70710538
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(CCO)Cc1nnc(C2CCN(C(=O)c3cccn3C)CC2)n1C
InChIInChI=1S/C18H28N6O2/c1-21(11-12-25)13-16-19-20-17(23(16)3)14-6-9-24(10-7-14)18(26)15-5-4-8-22(15)2/h4-5,8,14,25H,6-7,9-13H2,1-3H3
InChIKeyHUARYSMFXHVGEF-UHFFFAOYSA-N
XLogP0.60
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 70710538) is [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is CN(CCO)Cc1nnc(C2CCN(C(=O)c3cccn3C)CC2)n1C.
What is the InChIKey of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is HUARYSMFXHVGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-21(11-12-25)13-16-19-20-17(23(16)3)14-6-9-24(10-7-14)18(26)15-5-4-8-22(15)2/h4-5,8,14,25H,6-7,9-13H2,1-3H3.
What are the key properties of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 360.46 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 70710538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).