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

C19H33N5O2 — CID 70709465

IUPAC1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCn1c(CN2CCC(O)CC2)nnc1C1CCCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C19H33N5O2/c1-19(2,3)18(26)24-9-5-6-14(12-24)17-21-20-16(22(17)4)13-23-10-7-15(25)8-11-23/h14-15,25H,5-13H2,1-4H3
InChIKeyLMROTFNXCWPSOX-UHFFFAOYSA-N
MW363.51 g/mol
LogP1.52
Rot. Bonds3

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

1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 70709465) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID70709465
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCn1c(CN2CCC(O)CC2)nnc1C1CCCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C19H33N5O2/c1-19(2,3)18(26)24-9-5-6-14(12-24)17-21-20-16(22(17)4)13-23-10-7-15(25)8-11-23/h14-15,25H,5-13H2,1-4H3
InChIKeyLMROTFNXCWPSOX-UHFFFAOYSA-N
XLogP1.52
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 70709465) is 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one is Cn1c(CN2CCC(O)CC2)nnc1C1CCCN(C(=O)C(C)(C)C)C1.
What is the InChIKey of 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LMROTFNXCWPSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-19(2,3)18(26)24-9-5-6-14(12-24)17-21-20-16(22(17)4)13-23-10-7-15(25)8-11-23/h14-15,25H,5-13H2,1-4H3.
What are the key properties of 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 363.51 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 70709465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).