2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C16H27N5O2 — CID 70753265

IUPAC2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCCC(c2nnc(CN3CCCC3)n2C)C1
InChIInChI=1S/C16H27N5O2/c1-19-14(11-20-7-3-4-8-20)17-18-16(19)13-6-5-9-21(10-13)15(22)12-23-2/h13H,3-12H2,1-2H3
InChIKeyOIDJBMSUGYLDDH-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.76
Rot. Bonds5

About 2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 70753265) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID70753265
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCCC(c2nnc(CN3CCCC3)n2C)C1
InChIInChI=1S/C16H27N5O2/c1-19-14(11-20-7-3-4-8-20)17-18-16(19)13-6-5-9-21(10-13)15(22)12-23-2/h13H,3-12H2,1-2H3
InChIKeyOIDJBMSUGYLDDH-UHFFFAOYSA-N
XLogP0.76
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 70753265) is 2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is COCC(=O)N1CCCC(c2nnc(CN3CCCC3)n2C)C1.
What is the InChIKey of 2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is OIDJBMSUGYLDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-19-14(11-20-7-3-4-8-20)17-18-16(19)13-6-5-9-21(10-13)15(22)12-23-2/h13H,3-12H2,1-2H3.
What are the key properties of 2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 321.43 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 70753265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).