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

C19H33N5O2 — CID 70718107

IUPAC1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nnc(CN3CCC(O)CC3)n2C)CC1
InChIInChI=1S/C19H33N5O2/c1-14(2)12-18(26)24-10-4-15(5-11-24)19-21-20-17(22(19)3)13-23-8-6-16(25)7-9-23/h14-16,25H,4-13H2,1-3H3
InChIKeyRGYPYSOQGFDRFR-UHFFFAOYSA-N
MW363.51 g/mol
LogP1.52
Rot. Bonds5

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

1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 70718107) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 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]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID70718107
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nnc(CN3CCC(O)CC3)n2C)CC1
InChIInChI=1S/C19H33N5O2/c1-14(2)12-18(26)24-10-4-15(5-11-24)19-21-20-17(22(19)3)13-23-8-6-16(25)7-9-23/h14-16,25H,4-13H2,1-3H3
InChIKeyRGYPYSOQGFDRFR-UHFFFAOYSA-N
XLogP1.52
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-methylbutan-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]-3-methylbutan-1-one (CID 70718107) is 1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylbutan-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]-3-methylbutan-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]-3-methylbutan-1-one is CC(C)CC(=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]-3-methylbutan-1-one?
The InChIKey is RGYPYSOQGFDRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-14(2)12-18(26)24-10-4-15(5-11-24)19-21-20-17(22(19)3)13-23-8-6-16(25)7-9-23/h14-16,25H,4-13H2,1-3H3.
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]-3-methylbutan-1-one?
1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 363.51 g/mol, XLogP of 1.52, 5 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]-3-methylbutan-1-one is sourced from PubChem (CID 70718107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).