3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

C20H33N5O — CID 70723516

IUPAC3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCn1c(CN2CCCCC2)nnc1C1CCN(C(=O)CCC2CC2)CC1
InChIInChI=1S/C20H33N5O/c1-23-18(15-24-11-3-2-4-12-24)21-22-20(23)17-9-13-25(14-10-17)19(26)8-7-16-5-6-16/h16-17H,2-15H2,1H3
InChIKeyYAJGSILXANJQTG-UHFFFAOYSA-N
MW359.52 g/mol
LogP2.70
Rot. Bonds6

About 3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 70723516) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID70723516
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCn1c(CN2CCCCC2)nnc1C1CCN(C(=O)CCC2CC2)CC1
InChIInChI=1S/C20H33N5O/c1-23-18(15-24-11-3-2-4-12-24)21-22-20(23)17-9-13-25(14-10-17)19(26)8-7-16-5-6-16/h16-17H,2-15H2,1H3
InChIKeyYAJGSILXANJQTG-UHFFFAOYSA-N
XLogP2.70
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 70723516) is 3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is Cn1c(CN2CCCCC2)nnc1C1CCN(C(=O)CCC2CC2)CC1.
What is the InChIKey of 3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is YAJGSILXANJQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-23-18(15-24-11-3-2-4-12-24)21-22-20(23)17-9-13-25(14-10-17)19(26)8-7-16-5-6-16/h16-17H,2-15H2,1H3.
What are the key properties of 3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 359.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70723516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).