[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone

C17H29N3O3 — CID 72858222

IUPAC[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2CC[C@@](O)(COC)C(C)(C)C2)c(C)n1
InChIInChI=1S/C17H29N3O3/c1-6-8-20-10-14(13(2)18-20)15(21)19-9-7-17(22,12-23-5)16(3,4)11-19/h10,22H,6-9,11-12H2,1-5H3/t17-/m1/s1
InChIKeyNQGQXEPJVCJQDE-QGZVFWFLSA-N
MW323.44 g/mol
LogP1.85
Rot. Bonds5

About [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone

[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone (PubChem CID 72858222) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
PubChem CID72858222
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2CC[C@@](O)(COC)C(C)(C)C2)c(C)n1
InChIInChI=1S/C17H29N3O3/c1-6-8-20-10-14(13(2)18-20)15(21)19-9-7-17(22,12-23-5)16(3,4)11-19/h10,22H,6-9,11-12H2,1-5H3/t17-/m1/s1
InChIKeyNQGQXEPJVCJQDE-QGZVFWFLSA-N
XLogP1.85
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
The IUPAC name of [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone (CID 72858222) is [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
The canonical SMILES for [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)N2CC[C@@](O)(COC)C(C)(C)C2)c(C)n1.
What is the InChIKey of [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
The InChIKey is NQGQXEPJVCJQDE-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-6-8-20-10-14(13(2)18-20)15(21)19-9-7-17(22,12-23-5)16(3,4)11-19/h10,22H,6-9,11-12H2,1-5H3/t17-/m1/s1.
What are the key properties of [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone has a molecular weight of 323.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 72858222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).