[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone

C17H27N3O3 — CID 95342710

IUPAC[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cn1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)14(21)12-19-7-9-20(10-8-19)16(22)13-5-6-15(23-4)18-11-13/h5-6,11,14,21H,7-10,12H2,1-4H3/t14-/m1/s1
InChIKeyFKHZGFLKGKNXIU-CQSZACIVSA-N
MW321.42 g/mol
LogP1.25
Rot. Bonds4

About [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone

[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 95342710) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
PubChem CID95342710
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cn1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)14(21)12-19-7-9-20(10-8-19)16(22)13-5-6-15(23-4)18-11-13/h5-6,11,14,21H,7-10,12H2,1-4H3/t14-/m1/s1
InChIKeyFKHZGFLKGKNXIU-CQSZACIVSA-N
XLogP1.25
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(6-methoxy-3-pyridinyl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone
CID 53185123
N-butan-2-yl-2-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]acetamide
CID 134043905
[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 95325642
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 134063116
3-cyclopentyl-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 134021042
N-cyclopropyl-2-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propanamide
CID 51329173
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 79410382
(6-methoxy-3-pyridinyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334454
(6-methoxy-3-pyridinyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56824064
[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 96500930
(6-methoxy-3-pyridinyl)-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342965
4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 95602171

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone?
The IUPAC name of [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone (CID 95342710) is [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cn1.
What is the InChIKey of [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone?
The InChIKey is FKHZGFLKGKNXIU-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)14(21)12-19-7-9-20(10-8-19)16(22)13-5-6-15(23-4)18-11-13/h5-6,11,14,21H,7-10,12H2,1-4H3/t14-/m1/s1.
What are the key properties of [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone?
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 321.42 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 95342710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).