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

C18H32N6O2 — CID 70776891

IUPAC1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCN(CCO)Cc1nnc(C2CCN(C(=O)CN3CCCC3)CC2)n1C
InChIInChI=1S/C18H32N6O2/c1-21(11-12-25)13-16-19-20-18(22(16)2)15-5-9-24(10-6-15)17(26)14-23-7-3-4-8-23/h15,25H,3-14H2,1-2H3
InChIKeyHKMPMQHRIQCWAM-UHFFFAOYSA-N
MW364.49 g/mol
LogP0.04
Rot. Bonds7

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

1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 70776891) has the molecular formula C18H32N6O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID70776891
Molecular FormulaC18H32N6O2
Molecular Weight364.49 g/mol
Exact Mass364.26
IUPAC Name1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCN(CCO)Cc1nnc(C2CCN(C(=O)CN3CCCC3)CC2)n1C
InChIInChI=1S/C18H32N6O2/c1-21(11-12-25)13-16-19-20-18(22(16)2)15-5-9-24(10-6-15)17(26)14-23-7-3-4-8-23/h15,25H,3-14H2,1-2H3
InChIKeyHKMPMQHRIQCWAM-UHFFFAOYSA-N
XLogP0.04
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 70776891) is 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is CN(CCO)Cc1nnc(C2CCN(C(=O)CN3CCCC3)CC2)n1C.
What is the InChIKey of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is HKMPMQHRIQCWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2/c1-21(11-12-25)13-16-19-20-18(22(16)2)15-5-9-24(10-6-15)17(26)14-23-7-3-4-8-23/h15,25H,3-14H2,1-2H3.
What are the key properties of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 364.49 g/mol, XLogP of 0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 70776891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).