4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine

C20H36N6 — CID 70732624

IUPAC4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C20H36N6/c1-3-26-19(16-24-10-4-5-11-24)21-22-20(26)17-6-14-25(15-7-17)18-8-12-23(2)13-9-18/h17-18H,3-16H2,1-2H3
InChIKeyYAGFQLBIYWUTRQ-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.17
Rot. Bonds5

About 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine

4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine (PubChem CID 70732624) has the molecular formula C20H36N6 and a molecular weight of 360.55 g/mol. Its IUPAC name is 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine
PubChem CID70732624
Molecular FormulaC20H36N6
Molecular Weight360.55 g/mol
Exact Mass360.30
IUPAC Name4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C20H36N6/c1-3-26-19(16-24-10-4-5-11-24)21-22-20(26)17-6-14-25(15-7-17)18-8-12-23(2)13-9-18/h17-18H,3-16H2,1-2H3
InChIKeyYAGFQLBIYWUTRQ-UHFFFAOYSA-N
XLogP2.17
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine?
The IUPAC name of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine (CID 70732624) is 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine.
What is the SMILES notation for 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine?
The canonical SMILES for 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine is CCn1c(CN2CCCC2)nnc1C1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine?
The InChIKey is YAGFQLBIYWUTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6/c1-3-26-19(16-24-10-4-5-11-24)21-22-20(26)17-6-14-25(15-7-17)18-8-12-23(2)13-9-18/h17-18H,3-16H2,1-2H3.
What are the key properties of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine?
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine has a molecular weight of 360.55 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine is sourced from PubChem (CID 70732624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).