4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine

C17H27N7O — CID 70730570

IUPAC4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCn1c(CN2CCOCC2)nnc1C1CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C17H27N7O/c1-22-16(13-24-8-10-25-11-9-24)20-21-17(22)14-2-6-23(7-3-14)12-15-18-4-5-19-15/h4-5,14H,2-3,6-13H2,1H3,(H,18,19)
InChIKeyPKHDVZBSKTWPGL-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.75
Rot. Bonds5

About 4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine

4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 70730570) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID70730570
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCn1c(CN2CCOCC2)nnc1C1CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C17H27N7O/c1-22-16(13-24-8-10-25-11-9-24)20-21-17(22)14-2-6-23(7-3-14)12-15-18-4-5-19-15/h4-5,14H,2-3,6-13H2,1H3,(H,18,19)
InChIKeyPKHDVZBSKTWPGL-UHFFFAOYSA-N
XLogP0.75
TPSA75.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine (CID 70730570) is 4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine is Cn1c(CN2CCOCC2)nnc1C1CCN(Cc2ncc[nH]2)CC1.
What is the InChIKey of 4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is PKHDVZBSKTWPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-22-16(13-24-8-10-25-11-9-24)20-21-17(22)14-2-6-23(7-3-14)12-15-18-4-5-19-15/h4-5,14H,2-3,6-13H2,1H3,(H,18,19).
What are the key properties of 4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 345.45 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 70730570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).