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

C19H31N5O2 — CID 70766722

IUPAC[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(C(=O)C2CCOCC2)C1
InChIInChI=1S/C19H31N5O2/c1-22-17(14-23-8-2-3-9-23)20-21-18(22)16-5-4-10-24(13-16)19(25)15-6-11-26-12-7-15/h15-16H,2-14H2,1H3
InChIKeyKPDMSRWUMWUJGF-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.54
Rot. Bonds4

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

[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 70766722) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
PubChem CID70766722
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(C(=O)C2CCOCC2)C1
InChIInChI=1S/C19H31N5O2/c1-22-17(14-23-8-2-3-9-23)20-21-18(22)16-5-4-10-24(13-16)19(25)15-6-11-26-12-7-15/h15-16H,2-14H2,1H3
InChIKeyKPDMSRWUMWUJGF-UHFFFAOYSA-N
XLogP1.54
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone (CID 70766722) is [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone is Cn1c(CN2CCCC2)nnc1C1CCCN(C(=O)C2CCOCC2)C1.
What is the InChIKey of [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is KPDMSRWUMWUJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-22-17(14-23-8-2-3-9-23)20-21-18(22)16-5-4-10-24(13-16)19(25)15-6-11-26-12-7-15/h15-16H,2-14H2,1H3.
What are the key properties of [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 361.49 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 70766722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).