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

C17H29N5O2 — CID 70717554

IUPAC1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2nnc(CN3CCC(O)CC3)n2C)CC1
InChIInChI=1S/C17H29N5O2/c1-3-16(24)22-10-4-13(5-11-22)17-19-18-15(20(17)2)12-21-8-6-14(23)7-9-21/h13-14,23H,3-12H2,1-2H3
InChIKeyHUNASONZGXTXOL-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.89
Rot. Bonds4

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

1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 70717554) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID70717554
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2nnc(CN3CCC(O)CC3)n2C)CC1
InChIInChI=1S/C17H29N5O2/c1-3-16(24)22-10-4-13(5-11-22)17-19-18-15(20(17)2)12-21-8-6-14(23)7-9-21/h13-14,23H,3-12H2,1-2H3
InChIKeyHUNASONZGXTXOL-UHFFFAOYSA-N
XLogP0.89
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 70717554) is 1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(c2nnc(CN3CCC(O)CC3)n2C)CC1.
What is the InChIKey of 1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is HUNASONZGXTXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-3-16(24)22-10-4-13(5-11-22)17-19-18-15(20(17)2)12-21-8-6-14(23)7-9-21/h13-14,23H,3-12H2,1-2H3.
What are the key properties of 1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 335.45 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70717554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).