[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone

C17H27N3O3 — CID 124680278

IUPAC[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone
SMILESCC(C)CN1CCN(C(=O)c2cc(CO)ccn2)C[C@H]1CCO
InChIInChI=1S/C17H27N3O3/c1-13(2)10-19-6-7-20(11-15(19)4-8-21)17(23)16-9-14(12-22)3-5-18-16/h3,5,9,13,15,21-22H,4,6-8,10-12H2,1-2H3/t15-/m1/s1
InChIKeyRUSULGJSLLQNFH-OAHLLOKOSA-N
MW321.42 g/mol
LogP0.74
Rot. Bonds6

About [(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone

[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone (PubChem CID 124680278) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone
PubChem CID124680278
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone
SMILESCC(C)CN1CCN(C(=O)c2cc(CO)ccn2)C[C@H]1CCO
InChIInChI=1S/C17H27N3O3/c1-13(2)10-19-6-7-20(11-15(19)4-8-21)17(23)16-9-14(12-22)3-5-18-16/h3,5,9,13,15,21-22H,4,6-8,10-12H2,1-2H3/t15-/m1/s1
InChIKeyRUSULGJSLLQNFH-OAHLLOKOSA-N
XLogP0.74
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone 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 [(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone?
The IUPAC name of [(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone (CID 124680278) is [(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone is CC(C)CN1CCN(C(=O)c2cc(CO)ccn2)C[C@H]1CCO.
What is the InChIKey of [(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone?
The InChIKey is RUSULGJSLLQNFH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13(2)10-19-6-7-20(11-15(19)4-8-21)17(23)16-9-14(12-22)3-5-18-16/h3,5,9,13,15,21-22H,4,6-8,10-12H2,1-2H3/t15-/m1/s1.
What are the key properties of [(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone?
[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone has a molecular weight of 321.42 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 124680278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).